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Calculation method for improving photocatalytic properties of ZnO (0001) surface through Fe atom doping and adsorption

A computational method and photocatalytic technology, applied in chemical property prediction, calculation, special data processing applications, etc., can solve the problem that the photocatalytic mechanism has not been studied, and achieve the effect of enhanced photocatalytic properties and accurate results.

Active Publication Date: 2018-07-06
XIDIAN UNIV
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Problems solved by technology

So far, experimentally and theoretically, there have been reports on Fe atom doping ZnO nanocrystals to enhance their photocatalytic activity to increase the degradation rate of organic matter, but for the photocatalytic effect of Fe atom doping and adsorption on ZnO(0001) surface The mechanism has not been studied

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  • Calculation method for improving photocatalytic properties of ZnO (0001) surface through Fe atom doping and adsorption
  • Calculation method for improving photocatalytic properties of ZnO (0001) surface through Fe atom doping and adsorption
  • Calculation method for improving photocatalytic properties of ZnO (0001) surface through Fe atom doping and adsorption

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Embodiment Construction

[0050] In order to make the purpose and advantages of the present invention clearer, the detailed description will be given below in conjunction with the specific embodiments and the accompanying drawings. The steps of the calculation method for improving the photocatalytic properties of ZnO (0001) surface by Fe atom doping and adsorption in the present invention are as follows: figure 1 Shown:

[0051] Step 1 Build the model

[0052] 1a) ZnO belongs to the hexagonal wurtzite structure and belongs to the space group P6 3 mc, the lattice constant: α = β = 90°, γ = 120°, the original cell is composed of two Zn atoms and two O atoms, according to the stable phase parameters and periodic boundary conditions of the ZnO bulk material at normal temperature and pressure, the The Materials Visualizer module builds the original cell model of the ZnO bulk material and optimizes its structure.

[0053] 1b) After the structure optimization and total energy calculation of the ZnO cel...

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Abstract

The invention discloses a calculation method for improving the photocatalytic properties of the ZnO (0001) surface through Fe atom doping and adsorption. The method includes the steps of constructingthe primitive cells of ZnO body material in MS software, optimizing the structure, and constructing ZnO (0001) surface supercells and doping and adsorption models of Fe atoms at different loci on thepure ZnO (0001) surface; conducting structural optimization and GGA+U method calculation on the surface, selecting the energy band structure, the state density, the optical properties and the accuracycorresponding separately, and conducting calculation on each model; analyzing each model through a CASTEP module, obtaining the formation energy, optical property constant and work function of the ZnO (0001) surface doped and adsorbed by the Fe atoms, and obtaining the electronic structure and the optical property corresponding to each model. Therefore, the photocatalytic activity of the ZnO (0001) surface in the visible light range is improved, and certain reference is provided for the practical application of ZnO photocatalysis.

Description

technical field [0001] The present invention relates to the research field of improving the photocatalytic properties of ZnO(0001) surface, and a method of calculating the electronic structure and optical properties of Fe-doped and adsorbed ZnO(0001) surface system using the CASTEP module based on density functional function in MS software method. It is characterized by the establishment of Fe atoms on ZnO(0001) surface doping and adsorption models, and uses the CASTEP module to calculate the electronic structure and optical properties of each Fe-doped and adsorbed ZnO(0001) surface model, and combines energy band theory and The electronic transition theory studies the internal mechanism of photocatalytic properties, and provides a certain reference for the practical application of ZnO photocatalysis. Background technique [0002] At present, environmental pollution and energy crisis have become one of the major issues affecting human life, and photocatalysts based on semic...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
CPCG16C20/30
Inventor 王平程静思何静芳
Owner XIDIAN UNIV
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