Water interaction with perfect and fluorine-doped Co3O4 (100) surface
Abstract We report the results of theoretical investigations of water adsorption on undoped and fluorine-doped Co3O4 (100) surface by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard-U approach and statistical thermodynamics. We discuss the effect of fluorine-doping of the Co3O4 (100) surface and calculated oxygen evolution reaction overpotential based on the Gibbs free-energy diagram of undoped and F-doped surfaces.
DFT modelling of oxygen adsorption on the Ag-doped LaMnO3 (001) surface
This study was partly financed by the State Education Development Agency of the Republic of Latvia via the Latvian State Scholarship (A.A.) and Latvia-Ukraine Project (Grant LV-UA/2018/2 to E.K.). The work of T.I. is performed under the state assignment of IGM SB RAS. Also, this research was partly supported by the Ministry of Education and Science of the Republic of Kazakhstan in the framework of the scientific and technology Program BR05236795 ‘‘Development of Hydrogen Energy Technologies in the Republic of Kazakhstan’’. The authors thank M. Sokolov for technical assistance and valuable suggestions.
Oxygen evolution reaction on a N-doped Co0.5-terminated Co3O4 (001) surface
The project AP05131211 “First principles investigation on catalytic properties of N-doped Co3O4.” was funded by the Ministry of Education and Science of the Republic of Kazakhstan. The work was partly supported by COST (European Cooperation in science and Technology) Action 18234 (YM and EK). The work of T. Inerbaev was performed under the state assignment of Sobolev Institute of Geology and Mineralogy Siberian Branch of the Russian Academy of Sciences. YM and EK thank Sun-to-Chem project of ERA Net.
First principles modeling of Ag adsorption on the LaMnO3 (001) surfaces
Abstract Doping of oxide surfaces with Ag atoms could improve their catalytic properties, e.g. for solid oxide fuel cell and oxygen permeation membrane applications. We present results of the ab initio calculations of Ag adsorption on the LaMnO 3 (LMO) (001) surfaces. The energetically most favorable adsorption sites for low coverage of Ag atoms and monolayer on both MnO 2 - and LaO-terminations have been determined. The electron charge transfer between Ag and substrate and interatomic distances have been analyzed. The Ag atom migration along the MnO 2 surface is ~ 0.5 eV which could lead to a fast clustering of adsorbates at moderate temperatures whereas the adhesion energy of silver monol…