26-05-2023 дата публикации
Номер: CN116168777A
Принадлежит:
The invention provides a method for calculating the denitration efficiency of a metal-doped spinel catalyst AFe2O4, and belongs to the field of denitration catalyst materials. Finding out a corresponding unit cell model, optimizing the structure, and exporting POSCAR and POTCAR files; exporting the INCAR and KPOINTS files of the unit cell model, importing the INCAR and KPOINTS files into a calculation center, carrying out structure optimization, and calculating the influence on structure parameters before and after metal doping in the bulk phase original unit cell; calculating the surface energy of the crystal face, and testing the electronic local density condition of the surface; testing the adsorption condition of NH3 on the surface; parameters of differential charge density calculation are input, and the electron flow direction after surface interaction is calculated; and calculating possible reaction paths of NH3 at the initial end and the tail end of surface dissociation, finding ...
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