Calculation method and system for adsorbing carbon dioxide based on K-doped magnesium oxide

Abstract

The invention discloses a calculation method and system for adsorbing carbon dioxide based on K-doped magnesium oxide, and relates to the technical field of material computation.The calculation method comprises the steps that different K-atom-doped MgO crystal structure models are constructed based on crystallographic data of MgO; based on a density functional theory, carrying out structure optimization on the MgO crystal structure model doped with K atoms to obtain a plurality of stable structure models; carrying out adsorption energy calculation on the plurality of stable structure models, and screening the models of which the adsorption energy is smaller than a preset threshold value to obtain a plurality of stable K adsorption models; carbon dioxide molecules are adsorbed on a plurality of stable K adsorption models, structural optimization is performed by using a density functional theory, adsorption energy is calculated, and an optimal adsorption configuration is obtained through screening. The technical problem that it is difficult to determine the optimal configuration of the doped metal MgO material for adsorbing CO2 in the prior art is solved.

Description

Technical Field

[0001] The present invention relates to the technical field of material calculation, and particularly to a calculation method and system for adsorbing carbon dioxide based on K-doped magnesium oxide. Background Art

[0002] With the increasingly serious problem of global warming, the emission reduction and adsorption of CO 2 have become a research hotspot. As a common metal oxide, MgO's adsorption performance for CO 2 needs to be further improved. One of the effective ways to improve the adsorption performance is to dope other elements to change its structure and electronic properties. In the prior art, there is still a lack of effective calculation means in the process of using metal-doped MgO to improve the adsorption performance of CO 2 , resulting in difficulties in determining the optimal configuration of the doped metal MgO material for adsorbing CO 2 . Summary of the Invention

[0003] In order to solve the above technical problems existing in the prior art, an embodiment of the present invention provides a calculation method and system for adsorbing carbon dioxide based on K-doped magnesium oxide. The technical solution is as follows:

[0004] On the one hand, a calculation method for adsorbing carbon dioxide based on K-doped magnesium oxide is provided. The method includes: constructing different MgO crystal structure models doped with K atoms based on the crystallographic data of MgO; performing structure optimization on the MgO crystal structure models doped with K atoms based on density functional theory to obtain multiple stable structure models; calculating the adsorption energy for the multiple stable structure models, and screening models with adsorption energy less than a preset threshold to obtain multiple stable K adsorption models; adsorbing carbon dioxide molecules on the multiple stable K adsorption models, performing structure optimization using density functional theory, and calculating the adsorption energy, and screening to obtain the optimal adsorption configuration.

[0005] Further, the method further includes: calculating the Bader charge, differential charge density, density of states, and crystal orbital Hamiltonian population of the optimal adsorption configuration after adsorbing carbon dioxide molecules based on first principles; analyzing the charge transfer and bond strength in the optimal adsorption configuration based on the Bader charge, the differential charge density, the density of states, and the crystal orbital Hamiltonian population, and determining the adsorption ability of the optimal adsorption configuration for carbon dioxide molecules.

[0006] Furthermore, based on the crystallographic data of MgO, different MgO crystal structure models doped with K atoms are constructed, including: constructing the MgO crystal structure based on the crystallographic data of MgO; doping K atoms at multiple adsorption sites of the MgO crystal structure to obtain the MgO crystal structure model doped with K atoms; wherein, the adsorption sites include: the top position of the O atom, the top position of the Mg atom, the bridge position, and the vacant site.

[0007] Furthermore, the surface of the MgO crystal structure is composed of p(3×3) plates of six atomic layers, and a vacuum layer is established along the z-axis direction. of the vacuum layer.

[0008] Furthermore, based on the density functional theory, the MgO crystal structure model doped with K atoms is structurally optimized, including: determining the exchange-correlation functional and the plane-wave cut-off energy based on the density functional theory, and structurally optimizing the MgO crystal structure model doped with K atoms.

[0009] Furthermore, the adsorption energy of the multiple stable structure models is calculated, including:

[0010] E ads = E complex -(E substrate + E adsorbate )

[0011] wherein, E ads is the adsorption energy, E complex is the total energy of the adsorbed complex, E substrate is the adsorbent energy, and E adsorbate is the adsorbate energy for calculation.

[0012] On the other hand, a computational system for K-doped magnesium oxide to adsorb carbon dioxide includes: a construction module, an optimization module, a first screening module, and a second screening module; wherein, the construction module is used to construct different MgO crystal structure models doped with K atoms based on the crystallographic data of MgO; the optimization module is used to structurally optimize the MgO crystal structure model doped with K atoms based on the density functional theory to obtain multiple stable structure models; the first screening module is used to calculate the adsorption energy of the multiple stable structure models and screen the models with adsorption energy less than a preset threshold to obtain multiple stable K adsorption models; the second screening module is used to adsorb carbon dioxide molecules on the multiple stable K adsorption models, structurally optimize them using the density functional theory, calculate the adsorption energy, and screen to obtain the optimal adsorption configuration.

[0013] Further, it further includes: a determination module, configured to: calculate, based on first principles, the Bader charge, differential charge density, density of states, and crystal orbital Hamiltonian population of the optimal adsorption configuration after adsorbing carbon dioxide molecules; analyze the charge transfer and bond strength in the optimal adsorption configuration based on the Bader charge, the differential charge density, the density of states, and the crystal orbital Hamiltonian population, and determine the adsorption capacity of the optimal adsorption configuration for carbon dioxide molecules.

[0014] On the other hand, an electronic device is further provided, including: a memory, a processor, and a computer program stored on the memory and executable on the processor, where when the processor executes the computer program, the method provided in the embodiment of the present invention is implemented.

[0015] On the other hand, a computer-readable storage medium is further provided, where program code is stored in the computer-readable storage medium, and the program code can be called by a processor to execute the method provided in the embodiment of the present invention.

[0016] The embodiment of the present invention provides a calculation method and system for adsorbing carbon dioxide based on K-doped magnesium oxide. Through first-principles calculation, the adsorption properties of materials can be deeply revealed from the atomic and electronic levels. The adsorption capacity of the K-doped MgO surface for carbon dioxide can be calculated from the atomic scale, and the mechanism of K-doped MgO adsorbing carbon dioxide can be revealed, providing theoretical support for finding more efficient carbon dioxide capture agents and alleviating the technical problem of existing technologies in determining the optimal configuration of doped metal MgO materials for adsorbing CO 2 There are difficulties. Description of the Drawings

[0017] In order to more clearly illustrate the technical solutions in the embodiments of the present invention, the following will briefly introduce the drawings required for the description of the embodiments. Obviously, the following drawings are only some embodiments of the present invention. For those of ordinary skill in the art, other drawings can be obtained based on these drawings without creative efforts.

[0018] Figure 1 It is a flowchart of a calculation method for adsorbing carbon dioxide based on K-doped magnesium oxide provided by the embodiment of the present invention;

[0019] Figure 2 It is a schematic diagram of the geometric structures of six different MgO surfaces provided by the embodiment of the present invention;

[0020] Figure 3 It is a schematic diagram of the configurations and geometric parameters of several optimized adsorption configurations provided by the embodiment of the present invention;

[0021] Figure 4A differential charge density map of carbon dioxide adsorbed on the surface of undoped K atom and doped K atom MgO(100) provided by an embodiment of the present invention;

[0022] Figure 5 A density of states map of carbon dioxide adsorbed on the surface of K-doped MgO(100) provided by an embodiment of the present invention;

[0023] Figure 6 A schematic diagram of crystal orbital Hamiltonian population (COHP) analysis between the surface of K atom-doped MgO(100) and carbon dioxide provided by an embodiment of the present invention;

[0024] Figure 7 A schematic diagram of a calculation system based on K-doped magnesium oxide adsorbing carbon dioxide provided by an embodiment of the present invention. Detailed implementation manners

[0025] The technical solutions in the present invention will be described below with reference to the accompanying drawings.

[0026] In the embodiments of the present invention, words such as "exemplarily" and "for example" are used to represent examples, illustrations or explanations. Any embodiment or design solution described as "example" in the present invention should not be construed as being more preferred or having more advantages than other embodiments or design solutions. Rather, the use of the word "example" is intended to present concepts in a specific manner. In addition, in the embodiments of the present invention, the meaning expressed by "and / or" can be both, or either of the two can be selected.

[0027] To make the technical problems, technical solutions and advantages to be solved by the present invention clearer, the following will be described in detail with reference to the accompanying drawings and specific embodiments.

[0028] Embodiment 1

[0029] Figure 1 It is a flowchart of a calculation method based on K-doped magnesium oxide adsorbing carbon dioxide provided by an embodiment of the present invention. As Figure 1 shown, the method specifically includes the following steps:

[0030] Step S102, based on the crystallographic data of MgO, construct different MgO crystal structure models doped with K atoms.

[0031] Step S104, based on the density functional theory, optimize the structure of the MgO crystal structure model doped with K atoms to obtain multiple stable structure models.

[0032] Step S106, calculate the adsorption energy for multiple stable structure models, and screen the models with adsorption energy less than a preset threshold to obtain multiple stable K adsorption models.

[0033] Step S108, adsorb carbon dioxide molecules on multiple stable K adsorption models, optimize the structure using density functional theory, calculate the adsorption energy, and screen to obtain the optimal adsorption configuration.

[0034] Specifically, step S102 further includes the following steps:

[0035] Step S1021, construct the MgO crystal structure based on the crystallographic data of MgO.

[0036] In an optional implementation manner provided by the embodiments of the present invention, the MgO crystal can be constructed in the Materials Studio software, and the MgO(100) surface can be cut out.

[0037] Specifically, the surface of the MgO crystal structure is composed of a p(3×3) plate of six atomic layers, and a vacuum layer is established along the z-axis direction. of the vacuum layer.

[0038] Step S1022, dope K atoms at multiple adsorption sites of the MgO crystal structure to obtain a MgO crystal structure model doped with K atoms; wherein, the adsorption sites include: the top position of the O atom, the top position of the Mg atom, the bridge position, and the vacant site.

[0039] Specifically, step S104 further includes the following steps: Based on density functional theory, determine the exchange-correlation functional and the plane-wave cutoff energy, and optimize the structure of the MgO crystal structure model doped with K atoms.

[0040] In an optional implementation manner provided by the embodiments of the present invention, the method based on density functional theory (DFT) can be implemented in the VASP (Vienna ab initio simulation package) software package. Among them, the pseudopotential adopts the projector augmented wave (PAW), and the exchange-correlation functional adopts the PBE (Perdew–Burke–Ernzerhof) function under the generalized gradient approximation functional (GGA).

[0041] Optionally, when performing geometric structure optimization, set the plane-wave cutoff energy to 520 eV, the convergence criterion for the electronic self-consistent cycle to 10 -5 eV / supercell, and the convergence criterion for the ionic step relaxation to

[0042] Optionally, in the layer number convergence test, different surface layer numbers are adopted for optimization, and the convergence is achieved when the difference in surface energy of the layer spacing converges to 0.001 J / m2 after optimization.

[0043] In an optional implementation manner provided by the embodiments of the present invention, the calculation formula for the adsorption energy includes:

[0044] E ads = E complex -(E substrate + E adsorbate )

[0045] wherein, E ads is the adsorption energy, E complex is the total energy of the complex after adsorption, E substrate is the adsorbent energy, and E adsorbate is the adsorbate energy for calculation. Specifically, the smaller the value of the adsorption energy, the stronger the adsorption ability.

[0046] In an alternative embodiment provided by the embodiments of the present invention, the method provided by the present invention further includes:

[0047] Calculating the Bader charge, differential charge density, density of states, and crystal orbital Hamiltonian population of the optimal adsorption configuration after adsorbing carbon dioxide molecules based on first principles;

[0048] Analyzing the charge transfer and bond strength in the optimal adsorption configuration based on the Bader charge, differential charge density, density of states, and crystal orbital Hamiltonian population, and determining the adsorption ability of the optimal adsorption configuration to carbon dioxide molecules, thereby designing and obtaining a MgO material with improved carbon dioxide gas adsorption performance.

[0049] Example Two

[0050] The embodiments of the present invention further provide a specific implementation manner of a calculation method for adsorbing carbon dioxide based on K-doped magnesium oxide as follows:

[0051] (I) Constructing a model

[0052] 1. Cutting out different surfaces of MgO, including MgO(100), MgO(110), Mg-terminated MgO(111)Mg, O-terminated MgO(111)O, MgO(210), and MgO(211) surfaces, as Figure 2 shown. Among them, Figure 2 the red atoms shown are O atoms, and the green atoms are Mg atoms. Calculating the surface energy, and the surface energies are 1.31, 2.56, 3.58, 3.45, 2.01, and 3.51 J / m2 respectively. The results show that the MgO(100) surface is the most stable. Specifically, the calculation method of the surface energy includes:

[0053]

[0054] wherein, E surf is the energy of the unrelaxed surface, N atoms is the number of atoms in the surface, A is the area of the surface, and E bulkis the energy of a single atom in the matrix structure. is the relaxation energy of the surface. The smaller the value of the surface energy, the more stable that surface is.

[0055] 2. Adsorption of CO on the pure MgO surface 2 , calculate the adsorption energy and Bader charge. The adsorption energy is -0.32 eV, and CO 2 obtains 0.06 electrons. It can be seen that very few electrons are transferred from the pure MgO(100) surface to CO 2 .

[0056] 3. Select the most stable surface as the MgO(100) surface. Adsorb K atoms on the optimized MgO(100) surface. Mainly consider the following 4 adsorption sites, namely, the top site of the O atom, the top site of the Mg atom, the bridge site, and the vacant site. Table 1 shows the adsorption energies of several adsorption configurations.

[0057] Table 1

[0058]

[0059] (II) Optimization and calculation

[0060] 1. Use the calculation software, set the exchange-correlation functional as the PBE functional, the plane-wave cutoff energy as 520 eV, the energy convergence accuracy as 1×10 -5 eV / atom, and the ionic step relaxation convergence criterion as

[0061] 2. After optimizing the model, select the optimal adsorption configuration of K doping, that is, the configuration where the K atom is adsorbed at the O top site. Adsorb CO on the basis of this configuration 2 , and there are also 5 adsorption configurations: namely, the Mg top site, the O top site, the K top site, the vacant site, and the bridge site. After optimizing the model, perform calculations on the adsorption energy, Bader charge, differential charge density map, DOS, COHP, etc. Table 2 shows the results of the bond lengths, bond angles, and adsorption energies of CO for several adsorption configurations: 2

[0062] Table 2

[0063]

[0064] Figure 3 are the schematic diagrams of the configurations and geometric parameters after optimizing several adsorption configurations. As Figure 3 shown, Figure (A) is the schematic diagram of the K atom doped at the O top site on the MgO(100) surface when CO is not adsorbed; (B)-(F) are for CO on the K-loaded MgO(100) surface 2 ; (B)-(F) are for CO on the K-loaded MgO(100) surface 2Schematic diagrams of 5 adsorption sites, where red represents O atoms, green represents Mg atoms, and purple represents K atoms.

[0065] 3. Compare the optimal configuration of the K-doped MgO surface (i.e., adsorption at the vacancy site) and the pure surface for CO 2 adsorption. The two C–O bonds extend from to The O–C–O angle contracts from 177.050° to 131.677°. The strongest adsorption energy is -1.01 eV. For the pure MgO surface, the strongest adsorption of CO 2 is only -0.32 eV, which is 0.69 eV higher than the latter. Table 3 shows the results of the bader charge calculation:

[0066] Table 3

[0067]

[0068] As can be seen from Table 3, in the case of K atom doping, the C atom of CO 2 loses 1.51 electrons, and the two O atoms gain 1.22 and 1.21 electrons respectively. The electrons transferred from the K atom and the MgO surface to CO 2 are 0.92 e, which is 0.86 e more than that of the pure MgO surface (0.06 e). In the case of K atom doping, more charge is transferred to CO 2 . Since both the K atom and the surface MgO provide electrons to CO 2 , the adsorbed CO 2 molecule carries more negative charges, thus increasing the adsorption energy of CO 2 .

[0069] (III) Result Analysis and Application

[0070] After the K atom doped MgO(100) surface adsorbs CO 2 , the adsorption energy is -1.01 eV, while the strongest adsorption of CO on the pure MgO surface 2 is only -0.32 eV, which is 0.69 eV higher than that of the pure MgO(100) surface. The adsorption of CO 2 changes from physical adsorption to chemical adsorption. The charge transferred from the K atom and the MgO(100) surface to CO 2 is 0.92 e, which is 0.86 e more than that of the pure MgO surface (0.06 e).

[0071] Figure 4 is the differential charge density map of the MgO(100) surface with and without K atom doping provided by an embodiment of the present invention. Among them, Figure 4Figure (A) in [reference] is the differential charge density map of CO₂ adsorbed on the undoped K atom MgO(100) surface. Figures (B1) and (B2) are the differential charge density maps of CO₂ adsorbed on the K atom-doped MgO(100) surface at different angles. Figure (B3) is a schematic diagram of the increased charge density of CO₂ adsorbed on the K atom-doped MgO(100) surface. The yellow area represents an increase in charge density, and the blue area represents a decrease in charge density. The green is Mg atoms, the red is O atoms, the gray is C atoms, and the purple is K atoms.

[0072] Figure 5 is the density of states diagram of CO₂ adsorbed on the K-doped MgO(100) surface provided by an embodiment of the present invention. Among them, Figure 5 Figure (A) in [reference] is the density of states diagram of CO adsorbed on the K-doped MgO and pure MgO surfaces. 2 when adsorbed 2 of CO 2 and Figure (B) is the partial density of states diagram of surface Mg atoms, O atoms, O atoms of CO

[0073] From Figure 4 and Figure 5 it can be seen that the two O atoms of CO 2 respectively form Mg–O(CO 2 ) bonds and (CO 2 )O–K–O(MgO) bonds with surface Mg atoms and K atoms. To analyze the bonding characteristics of the Mg–O bond and the (CO 2 )O–K–O(MgO) bond when CO 2 is adsorbed on the K-loaded MgO(100) surface, the present invention calculates the crystal orbital Hamiltonian population (COHP) between the O of CO 2 and the surface Mg, between the O of CO 2 and the K atom, and between the surface O and K atoms, and lists the energy values (ICOHP) integrated below the Fermi level to show the corresponding interaction and the contribution degree of the main orbital pairs, as Figure 6 shown.

[0074] Specifically, Figure 6 is a schematic diagram of the analysis of the crystal orbital Hamiltonian population (COHP) between the K atom-doped MgO(100) surface and carbon dioxide provided by an embodiment of the present invention. Among them, Figure 6 in (A)-(B) is the COHP analysis of the formation of the Mg–O bond between the K atom-doped MgO(100) surface and CO 2 ; (C)-(D) is the COHP analysis of the formation of the (CO 2COHP analysis of the formation of K–O bonds; (E)-(F) COHP analysis of the formation of K–O bonds between the K atom-doped MgO(100) surface and the O atoms on the surface. The black curve is the COHP of the bonding interaction between atoms, and the colored curve is the contribution of the main orbitals to the bonding interaction. The ICOHP values (eV) are listed here to show the corresponding interaction and the contribution degree of the main orbital pairs.

[0075] Specifically, as Figure 6 shown, the ICOHP value of the Mg–O(CO 2 ) bond is -0.39 eV, the ICOHP value of the K–O(CO 2 ) bond is -0.12 eV, and the ICOHP value of the K–O(MgO) bond is -0.10 eV. There are a large number of bonding states in the occupied states below the Fermi level, and the positions where the bonding states appear are consistent with the positions of the resonance peaks in the DOS diagram. For the Mg–O(CO 2 ) bonding interaction, it is mainly contributed by the Mg3s–O2p (ICOHP = -0.20 eV) orbital pair, followed by the Mg3s–O2s (ICOHP = -0.13 eV) orbital pair. For the K–O(CO 2 ) bonding interaction, it is mainly contributed by the K4s–O2s (ICOHP = -0.12 eV) orbital pair. For the K–O(MgO) bonding interaction, the energy values of the K4s–O2s orbital pair and the K4s–O2p orbital pair integrated below the Fermi level are both -0.05 eV. Comparing the adsorption of CO 2 on the pure MgO surface, after K promotion, the adsorption energy increases significantly. The K atom-promoted MgO absorbent is a relatively suitable CO 2 absorbent. This work provides theoretical support for finding more effective CO 2 capture agents in the future.

[0076] Example 3

[0077] Figure 7 is a schematic diagram of a calculation system for adsorbing carbon dioxide based on K-doped magnesium oxide according to an embodiment of the present invention. As Figure 7 shown, the system includes: a construction module 10, an optimization module 20, a first screening module 30, and a second screening module 40.

[0078] Specifically, the construction module 10 is used to construct different MgO crystal structure models doped with K atoms based on the crystallographic data of MgO.

[0079] The optimization module 20 is used to optimize the MgO crystal structure models doped with K atoms based on density functional theory to obtain multiple stable structure models.

[0080] The first screening module 30 is configured to calculate the adsorption energy for multiple stable structure models, screen the models with adsorption energy less than a preset threshold, and obtain multiple stable K adsorption models.

[0081] The second screening module 40 is configured to adsorb carbon dioxide molecules on multiple stable K adsorption models, perform structure optimization using density functional theory, calculate the adsorption energy, and screen to obtain the optimal adsorption configuration.

[0082] Specifically, as Figure 7 shown, the system further includes: a determination module 50, configured to:

[0083] Calculate the Bader charge, differential charge density, density of states, and crystal orbital Hamiltonian population of the optimal adsorption configuration after adsorbing carbon dioxide molecules based on first principles;

[0084] Analyze the charge transfer and bond strength in the optimal adsorption configuration based on the Bader charge, differential charge density, density of states, and crystal orbital Hamiltonian population, and determine the adsorption ability of the optimal adsorption configuration to carbon dioxide molecules.

[0085] The present invention provides an electronic device, including: a memory, a processor, and a computer program stored on the memory and executable on the processor. When the processor executes the computer program, the method provided in the embodiment of the present invention is implemented.

[0086] The present invention provides a computer-readable storage medium, in which program code is stored. The program code can be called by a processor to execute the method provided in the embodiment of the present invention.

[0087] It should be understood that the memory in the embodiments of the present invention can be a volatile memory or a non-volatile memory, or can include both volatile and non-volatile memories. Among them, the non-volatile memory can be a read-only memory (ROM), a programmable read-only memory (PROM), an erasable programmable read-only memory (EPROM), an electrically erasable programmable read-only memory (EEPROM), or a flash memory. The volatile memory can be a random access memory (RAM), which is used as an external cache. By way of example but not limitation, many forms of random access memory (RAM) are available, such as static random access memory (SRAM), dynamic random access memory (DRAM), synchronous dynamic random access memory (SDRAM), double data rate synchronous dynamic random access memory (DDR SDRAM), enhanced synchronous dynamic random access memory (ESDRAM), synchlink dynamic random access memory (SLDRAM), and direct rambus random access memory (DR RAM).

[0088] The above embodiments can be implemented in whole or in part by software, hardware (such as circuits), firmware, or any combination thereof. When implemented using software, the above embodiments can be implemented in whole or in part in the form of a computer program product. The computer program product includes one or more computer instructions or computer programs. When the computer instructions or computer programs are loaded or executed on a computer, the processes or functions described in the embodiments of the present invention are generated in whole or in part. The computer can be a general-purpose computer, a special-purpose computer, a computer network, or other programmable devices. The computer instructions can be stored in a computer-readable storage medium or transmitted from one computer-readable storage medium to another. For example, the computer instructions can be transmitted from one website, computer, server, or data center to another website, computer, server, or data center via wired (such as infrared, wireless, microwave, etc.) means. The computer-readable storage medium can be any available medium that can be accessed by a computer or a data storage device such as a server or a data center that contains a collection of one or more available media. The available medium can be a magnetic medium (such as a floppy disk, hard disk, or magnetic tape), an optical medium (such as a DVD), or a semiconductor medium. The semiconductor medium can be a solid-state drive.

[0089] It should be understood that in various embodiments of the present invention, the sequence numbers of the above processes do not mean the order of execution. The order of execution of each process should be determined by its function and internal logic, and should not constitute any limitation to the implementation process of the embodiments of the present invention.

[0090] Those of ordinary skill in the art can realize that the units and algorithm steps of the examples described in combination with the embodiments disclosed herein can be implemented by electronic hardware, or a combination of computer software and electronic hardware. Whether these functions are executed in a hardware or software manner depends on the specific application and design constraints of the technical solution. Professional technicians can use different methods to implement the described functions for each specific application, but such implementation should not be considered to exceed the scope of the present invention.

[0091] Those skilled in the art can clearly understand that for the convenience and brevity of description, the specific working processes of the devices, apparatuses, and units described above can refer to the corresponding processes in the foregoing method embodiments and will not be elaborated herein.

[0092] In several embodiments provided by the present invention, it should be understood that the disclosed devices, apparatuses, and methods can be implemented in other ways. For example, the device embodiments described above are merely illustrative. For example, the division of the units is only a logical function division. In actual implementation, there may be other division methods. For example, multiple units or components can be combined or integrated into another device, or some features can be ignored or not executed. Another point is that the displayed or discussed couplings or direct couplings or communication connections to each other can be through some interfaces. The indirect couplings or communication connections of the devices or units can be in electrical, mechanical, or other forms.

[0093] The units described as separate components may or may not be physically separated. The components displayed as units may or may not be physical units, that is, they can be located in one place or distributed to multiple network units. Some or all of the units can be selected according to actual needs to achieve the purpose of the solution of this embodiment.

[0094] In addition, in each embodiment of the present invention, the functional units can be integrated in a processing unit, or each unit can exist physically alone, or two or more units can be integrated in one unit.

[0095] If the functions are implemented in the form of software functional units and sold or used as independent products, they can be stored in a computer-readable storage medium. Based on this understanding, the technical solution of the present invention, in essence, or the part that contributes to the prior art or a part of this technical solution can be embodied in the form of a software product. This computer software product is stored in a storage medium and includes several instructions for causing a computer device (which can be a personal computer, a server, or a network device, etc.) to execute all or part of the steps of the methods described in each embodiment of the present invention. The aforementioned storage medium includes: various media such as USB flash drives, mobile hard disks, read-only memory (ROM), random access memory (RAM), magnetic disks, or optical discs that can store program codes.

[0096] As described above, the above are only the specific implementation manners of the present invention, but the protection scope of the present invention is not limited thereto. Any person skilled in the art within the technical scope disclosed by the present invention can easily think of changes or substitutions, which should all be covered by the protection scope of the present invention. Therefore, the protection scope of the present invention should be subject to the protection scope of the claims.

Claims

1. A calculation method based on the adsorption of carbon dioxide by K-doped magnesium oxide, characterized in that: The method comprises: Based on the crystallographic data of MgO, different crystal structure models of MgO doped with K atoms were constructed; Based on density functional theory, the structure of the MgO crystal structure model doped with K atoms is optimized to obtain multiple stable structure models; Calculating the adsorption energy of the multiple stable structure models, and screening models with adsorption energy less than a preset threshold to obtain multiple stable K adsorption models; Carbon dioxide molecules are adsorbed on the multiple stable K adsorption models, and the structure is optimized using density functional theory, and the adsorption energy is calculated to screen out the optimal adsorption configuration.

2. The method according to claim 1, characterized in that: The method further comprises: The Bader charge, differential charge density, state density and crystal orbital Hamiltonian population of the optimal adsorption configuration after adsorption of carbon dioxide molecules are calculated based on first principles; Based on the Bader charge, the differential charge density, the state density and the crystal orbital Hamiltonian population, the charge transfer and bonding strength in the optimal adsorption configuration are analyzed, and the adsorption capacity of the optimal adsorption configuration for carbon dioxide molecules is determined.

3. The method according to claim 1, characterized in that Based on the crystallographic data of MgO, different crystal structure models of MgO doped with K atoms are constructed, including: Based on the crystallographic data of MgO, the MgO crystal structure was constructed; K atoms are doped on multiple adsorption sites of the MgO crystal structure to obtain the K-atom-doped MgO crystal structure model; wherein the adsorption sites include: O atom top sites, Mg atom top sites, bridge sites and vacant sites.

4. The method according to claim 3, characterized in that The surface of the MgO crystal structure is composed of p(3×3) plates with six atomic layers, which are built along the z-axis direction. of vacuum layer.

5. The method according to claim 1, characterized in that Based on density functional theory, the structure of the K-doped MgO crystal structure model is optimized, including: Based on density functional theory, the exchange correlation functional and plane wave cutoff energy are determined, and the structure of the MgO crystal structure model doped with K atoms is optimized.

6. The method according to claim 1, characterized in that Calculating adsorption energy for the multiple stable structure models includes: AND ads =And complex -(AND substrate +E adsorbate ) Among them, E ads is the adsorption energy, E complex is the total energy of the complex after adsorption, E substrate is the adsorbent energy, E adsorbate Calculate the energy of the adsorbate.

7. A computing system based on K-doped magnesium oxide adsorption of carbon dioxide, characterized in that: include: A construction module, an optimization module, a first screening module and a second screening module; wherein, The construction module is used to construct different MgO crystal structure models doped with K atoms based on the crystallographic data of MgO; The optimization module is used to perform structural optimization on the K-atom-doped MgO crystal structure model based on density functional theory to obtain multiple stable structure models; The first screening module is used to calculate the adsorption energy of the multiple stable structure models and screen the models whose adsorption energy is less than a preset threshold to obtain multiple stable K adsorption models; The second screening module is used to adsorb carbon dioxide molecules on the multiple stable K adsorption models, perform structural optimization using density functional theory, calculate adsorption energy, and screen out the optimal adsorption configuration.

8. The system according to claim 7, characterized in that Also includes: Identify modules for: The Bader charge, differential charge density, state density and crystal orbital Hamiltonian population of the optimal adsorption configuration after adsorption of carbon dioxide molecules are calculated based on first principles; Based on the Bader charge, the differential charge density, the state density and the crystal orbital Hamiltonian population, the charge transfer and bonding strength in the optimal adsorption configuration are analyzed, and the adsorption capacity of the optimal adsorption configuration for carbon dioxide molecules is determined.

9. An electronic device, characterized in that: include: A memory, a processor, and a computer program stored in the memory and executable on the processor, wherein the processor implements the method according to any one of claims 1 to 6 when executing the computer program.

10. A computer-readable storage medium, characterized in that: The computer-readable storage medium stores program codes, which can be called by a processor to execute the method according to any one of claims 1 to 6.

Images