A DFT Study on the Structure and Properties of Cu/Cr2O3 Catalyst

作     者：张敏华 李如珍 余英哲 

作者机构：Tianjin University R&D Center for Petrochemical TechnologyTianjin UniversityTianjin 300072China 

出 版 物：《Chinese Journal of Chemistry》 (中国化学（英文版）)

年 卷 期：2012年第30卷第4期

页      面：771-778页

核心收录：

学科分类：0821[工学-纺织科学与工程] 081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 082104[工学-服装设计与工程] 

主　　题：Cr2O3(0001) surface CH4 cluster Cu/Cr2O3 density functional theory 

摘      要：Using DFT method, the stable adsorption configurations of Cu4 cluster on Cr2O3 （0001） surface were investi- gated. The regular tetrahedron structure and the planar structures were considered as the initial adsorption configu- ration of Cu4 cluster, respectively. The adsorption energies of the two structures were also calculated. The simulation result indicated that the adsorption energy of the regular tetrahedron structure was higher than that of the planar structure, and thus the regular tetrahedron structure was confirmed to be the stable adsorption configuration for Cu4 cluster on Cr2O3 （0001） surface. Moreover, it was observed that the Cu4 cluster showed the definite stable adsorption sites on Cr2O3 （0001） surface, namely 3-fold O sites. During the adsorption process of Cu4 cluster onto Cr2O3 （0001） surface, the Cu4 cluster could bond with more Cr or O atoms on the surface, and the apparent charge transfer also occurred correspondingly. Meanwhile, the Cu4 cluster and Cr2O3 （0001） surface would bond in the form of local polarization to enhance the stability of adsorption configuration.