Role of nitrogen for enhancement energetically characteristics in producing hydrogen


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Authors

  • Г. А. Каптагай
  • Н. Сандибаева
  • Л. Байкадамова
  • А. Утебаева

DOI:

https://doi.org/10.32523/2616-6836-2020-132-3-30-35

Abstract

We report the results of theoretical investigations of nitrogen doping on Co 3 O 4 (100) bulk by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard-U approach and statistical thermodynamics. Using accurate DFT+U calculations, we have shown that bulk Co ions denote charges in value 0.017 – 0.57e. For further water adsorption process studies was selected structures with most changes in charges in Co ions: (3) structure for n=25 % , (2) structure for n=12.5 % and structure for (1) structure.

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Published

2022-07-02

How to Cite

Каптагай, . Г. А., Сандибаева , Н., Байкадамова , Л., & Утебаева , А. (2022). Role of nitrogen for enhancement energetically characteristics in producing hydrogen. BULLETIN OF THE L.N. GUMILYOV EURASIAN NATIONAL UNIVERSITY. PHYSICS. ASTRONOMY SERIES, 132(3), 30–35. https://doi.org/10.32523/2616-6836-2020-132-3-30-35

Issue

Vol. 132 No. 3 (2020)

Section

Статьи

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