6533b837fe1ef96bd12a329b
RESEARCH PRODUCT
Theoretical investigations of nitrogen doping on Co 3 O 4 for water dissociation catalytically activity
Eugene A. KotominG.a. KaptagayL. S. BaikadamovaS. A. SandibaevaYuri A. MastrikovG. O. BaitashevaA. S. Kopenbaevasubject
HistoryMaterials scienceNitrogen doping02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnology01 natural sciencesDissociation (chemistry)0104 chemical sciencesComputer Science ApplicationsEducationPeriodic density functional theoryAdsorption13. Climate action:NATURAL SCIENCES:Physics [Research Subject Categories]Physical chemistry0210 nano-technologydescription
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 forn = 12.5% and structure for (1) structure.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2018-11-01 |