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Design method of layered double-metal hydroxide steel bar corrosion inhibitor based on density functional theory

A technology of density functional theory and layered bimetal, which is applied in chemical instruments and methods, aluminum compounds, design optimization/simulation, etc., can solve problems such as waste of experimental resources, experimental failure, blind goals, etc., to save experimental costs, Effects of shortening the research cycle and rationally designing methods

Pending Publication Date: 2022-05-27
GUANGXI UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

The accepted sequence of ion exchange between layers is NO 3 - 2 - - - 4 2- ≤CO 3 2- , the exchange sequence of a large number of organic and inorganic anions with corrosion inhibition properties has not been determined, if the synthesized layered double hydroxide cannot release anions with corrosion inhibition properties, it means that the experiment has failed
Therefore, this method based on a large number of experiments to screen layered double metal hydroxide steel rust inhibitors has a long experimental cycle, blind goals and is likely to cause waste of experimental resources, which is not conducive to promoting the research and development of layered double metal hydroxide steel rust inhibitors. application

Method used

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  • Design method of layered double-metal hydroxide steel bar corrosion inhibitor based on density functional theory
  • Design method of layered double-metal hydroxide steel bar corrosion inhibitor based on density functional theory
  • Design method of layered double-metal hydroxide steel bar corrosion inhibitor based on density functional theory

Examples

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Embodiment 1

[0029] An example of a method for designing a layered double metal hydroxide steel bar rust inhibitor based on density functional theory according to the present invention, comprising the following steps:

[0030] (1) Mg 4 Al 2 (OH) 12 CO 3 ·3H 2 The O primitive cell model is imported into Materials Studio software, and a 3×3×1 supercell is constructed through the Supercell button; 3 2- Delete, replace some Mg atoms with Al atoms, so that Mg / Al=2; use the CASTEP module, the parameters are: GGA-PBE functional, supersoft pseudopotential, cut-off energy is 340eV, k point value is 3 × 3 × 1 ; Optimize NO in a 10×10×10 cubic crystal lattice 3 - The structure of the optimized NO 3 - uniformly placed between the supercell layers. and use the same steps to build Mg 2 Al-Cl LDHs model; calculation of Mg 2 Al-NO 3 LDHs, Mg 2 Binding energies of Al-Cl LDHs.

[0031] (2) The Fe original cell model was imported into Materials Studio software to optimize the structure of the...

Embodiment 2

[0038] Another example of a method for designing a layered double metal hydroxide steel bar rust inhibitor based on density functional theory according to the present invention, comprises the following steps:

[0039] (1) Mg 4 Al 2 (OH) 12 CO 3 ·3H 2 The O primitive cell model is imported into Materials Studio software, and a 3×3×1 supercell is constructed through the Supercell button; 3 2- Delete, replace some Mg atoms with Al atoms, so that Mg / Al=2; use the CASTEP module, set the parameters: GGA-PBE functional, supersoft pseudopotential, cut-off energy of 340eV, k point value of 3 × 3 × 1 ; Optimize NO in a 10×10×10 cubic crystal lattice 2 - The structure of the optimized NO 2 - uniformly placed between the supercell layers. and use the same steps to build Mg 2 Al-Cl LDHs model; calculation of Mg 2 Al-NO 2 LDHs, Mg 2 Binding energies of Al-ClLDHs.

[0040] (2) Import the Fe original cell model into the Materials Studio software to optimize the structure of th...

Embodiment

[0046] The results of the example are as follows:

[0047] Table 1 is the Mg in Examples 1 and 2 2 Al-NO 3 LDHs, Mg 2 Al-NO 2 LDHs, Mg 2 Lattice constants and binding energies of Al-Cl LDHs, where Mg 2 Al-NO 3 The binding energy of LDHs is -45.534 eV, Mg 2 The binding energy of Al-Cl LDHs is -49.965 eV; the ion exchange sequence Cl - >NO 3 - , so Mg 2 Al-NO 3 LDHs have efficient chloride ion capture ability. figure 1 is Mg in Example 1 2 Al-NO 3 NO of LDHs 3 - The configuration before and after adsorption on Fe(100), the N-O1 is broken after adsorption, and the bond length is given by become And O1 moves between Fe58 and Fe78; the Mulliken charge before and after adsorption in Table 2 shows that Fe58 and Fe78 transfer 0.52e outward, of which 0.36e is transferred due to the adsorption of O1, and the other part is transferred to N; indicating that N-O1 Bond breakage is due to NO 3 - Redox with Fe(100). figure 2 Adsorption of NO on Fe(100) Surface 3 ...

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Abstract

A design method of a layered double-metal hydroxide steel bar corrosion inhibitor based on a density functional theory comprises the following steps: (1) establishing a layered double-metal hydroxide super-cell model, and comparing and analyzing the binding energy of chloride ions, anions with corrosion inhibition performance and layered double-metal hydroxide laminates based on the density functional theory to obtain a layered double-metal hydroxide super-cell model; the layered double hydroxides with the efficient chloride ion capturing performance are screened out; (2) by establishing an iron surface super-cell model, calculating the interaction and the stability of the anions with the corrosion inhibition performance and the iron surface based on a density functional theory, and preferably selecting the anions with excellent corrosion inhibition performance on the reinforcing steel bar; and (3) combining the calculation results of the steps (1) and (2) to design the layered double-metal hydroxide steel bar corrosion inhibitor with efficient chloride ion capturing performance and excellent corrosion inhibition performance at the same time.

Description

technical field [0001] The invention relates to the technical field of rust inhibitors for reinforced concrete structures, in particular to a design method for a layered bimetallic hydroxide rust inhibitor for steel bars based on density functional theory. Background technique [0002] In the marine environment, the corrosion of steel bars caused by chloride ions is a common and difficult problem to solve, and a lot of economic losses are caused by the corrosion of steel bars every year. Incorporating steel bar rust inhibitor is one of the effective ways to resist steel bar corrosion. Steel bar rust inhibitor has the characteristics of simple operation, low cost and good effect, and is widely used in reinforced concrete structures. Layered double hydroxides (LDHs) have the advantages of chloride ion trapping properties and loading anions with corrosion inhibition properties, and have great potential in the field of reinforced concrete anticorrosion. Many studies have shown ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F30/20C04B22/08C01F7/784C04B103/61
CPCG06F30/20C04B22/085C04B2103/61
Inventor 李静庄恩德罗莫淞陈正余波兀婷
Owner GUANGXI UNIV
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