Density Functional Study on Adsorption of NO on AuSe (010) Surface

• 来源期刊: 中国化学（英文版）
• 年，卷（期）: 2008,（1）
• 页码范围: 107-112
• 页数: 6页
• 语种: 英文

摘要

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.