DFT Study of CO2 Adsorption and Hydrogenation on the In2O3 Surface - Ye, Jingyun; Liu, Changjun; Ge, Qingfeng (Journal of physical chemistry. C, 2012)
Keywords: Catalysis; Catalysts: preparations and properties; Chemistry; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Diffusion; interface formation; Electron states; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronic transport phenomena in thin films and low-dimensional structures; Exact sciences and technology; General and physical chemistry; Methods of electronic structure calculations; Physics; Solid surfaces and solid-solid interfaces; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry; Adsorption energy; Theoretical study; Crystal face; Hydrides; Binding site; Selectivity; Crystallographic plane; Hydrogenation; Indium oxide; Adsorption; Density functional method; Adatoms; Formate; Carbonates; Diffusion; Catalyst