Инд. авторы:	Kaptagay G.A., Inerbaev T.M., Akilbekov A.T., Koilyk N.O., Abuova A.U., Sandibaeva N.A.
Заглавие:	First principles modelling of the N-doped Co0.5-terminated (0 0 1) Co3O4 surface
Библ. ссылка:	Kaptagay G.A., Inerbaev T.M., Akilbekov A.T., Koilyk N.O., Abuova A.U., Sandibaeva N.A. First principles modelling of the N-doped Co0.5-terminated (0 0 1) Co3O4 surface // Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. - 2020. - Vol.465. - P.11-14. - ISSN 0168-583X.
Внешние системы:	DOI: 10.1016/j.nimb.2019.11.012; SCOPUS: 2-s2.0-85077184622; WoS: 000525316300003;
Реферат:	eng: N-doped Co3O4 is a promising electrocatalyst. By means of first principles calculations, various concentrations and spatial arrangements of NO atoms on the surface of Co2O4 were modelled. Mutual interaction of the dopant atoms was analyzed with respect to single NO atom. Charge redistribution, caused by doping, was calculated. © 2019 Elsevier B.V.
Ключевые слова:	Spatial arrangements; N-doped; Mutual interaction; First-principles calculation; First principles; Dopant atoms; Charge redistribution; Electrocatalysts; Doping (additives); Calculations; Atoms; Water decomposition; OER; Electrocatalyst; Dissociation; Co3O4 surface; Dissociation; Water decomposition;
Издано:	2020
Физ. характеристика:	с.11-14