Abstract
NO molecule adsorption on (010) surface of gold selenide (AuSe) has been studied with a periodic slab model by means of the GGA‐PW91 exchange‐correlation functional within the framework of density functional theory (DFT). Four different on‐top adsorption sites Au(1), Au(2), Se(1) and Se(2) were considered for α‐AuSe and three on‐top adsorption sites Au(1), Au(2) and Se(1) for β‐AuSe. N‐end and O‐end adsorptions of NO were investigated for the above sites. The results show that N‐end adsorptions are preferred for α‐ and β‐AuSe and O‐end adsorptions are not feasible and thought as physisorption with the weak adsorption energies from 6.0 to 10.8 kJ/mol. For the N‐end adsorptions on α‐ and β‐AuSe (010) surfaces, Au(2) sites are most favorable with the adsorption energies 89.0 and 78.0 kJ/mol for α‐ and β‐AuSe, respectively. However, the adsorptions at Au1 sites are very weak with the adsorption energies of 27.8 and 7.5 kJ/mol, respectively. In case of the adsorption of N‐down orientations of NO at Se sites for α‐ and β‐AuSe (010) surfaces, the adsorption activities of Se(1) and Se(2) sites on the α‐AuSe (010) surface and Se(1) site on the β‐AuSe (010) surface are almost the same with the adsorption energies 51.2, 52.7 and 49.2 kJ/mol. The geometric optimizations for adsorption configurations were calculated along with accounting for stretching frequency and density of states in our work.