标题：Adsorption properties of CO molecule on the orthorhombic structure LaMnO3(010) surface
作者：Shi, Changmin ;Sun, Lihui ;Qin, Hongwei ;Wang, Xiaofeng ;Li, Ling ;Hu, Jifan
作者机构：[Shi, Changmin ;Qin, Hongwei ;Wang, Xiaofeng ;Li, Ling ;Hu, Jifan ] School of Physics, State Key Laboratory for Crystal Materials, Shandong University 更多
来源：Computational Materials Science
摘要：Density functional theory method is employed to investigate the adsorption properties of CO molecule on the orthorhombic structure LaMnO3(010) surface. The configuration of Mn-CO structure is the most suitable adsorption way for the CO molecule adsorbed on the MnO2-terminated LaMnO3(010) surface. The results of the density of states (DOSs) indicate that the adsorption mechanism between the CO molecule and the Mn site originates from the hybridization interaction between the Mn-3d and CO-2p orbital. The electronic property of the LaMnO3(010) surface can be modulated by the transferred electrons from CO molecule to surface. The results indicate that the LaMnO3may be a promising gas-sensing material to detect the CO gas.
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