文献类型：期刊文献

英文题名：Density functional theoretical study of water molecular adsorption on surface of MoO₃ with the cluster model

作者：Song, XF; Liu, GS; Yu, HG; Rodrigues, AE

机构：[1]Univ Porto, Lab Separat & React Engn, Dept Chem Engn, Fac Engn, P-4200465 Oporto, Portugal;[2]E China Univ Sci & Technol, LRUE, Shanghai 200237, Peoples R China

年份：2004

卷号：684

期号：1-3

起止页码：81

外文期刊名：JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000224720400012)】；

语种：英文

外文关键词：water molecular adsorption; MoO3; cluster model; density functional theory (DFT)

摘要：Density functional theory on LANL2DZ level was used to optimize the geometry and electronic structures Of MoO3 cluster model before and after water molecular adsorption on its surface. The electron correlation energies of the optimized structures were calculated by using the second order Moller-Plesset perturbation theory. Results show that when the water molecule was adsorbed on the model surface, it occupied the vacant site Mo5+; during this process, its conformation transformed from MoO5H4 model to octahedral complex of model MoO5H4 . H2O- Water molecule was adsorbed by the mechanism of pi electrons of atom O (in H2O) contributing to d orbital of central Mo atom. During this process, there was a minimum point on the potential energy surface. The process was an exothermal reaction, with adsorption heat of -91.39 kJ/mol. The results are significant for studies on use, deactivation and reactivation of this deoxidizing catalyst. (C) 2004 Elsevier B.V. All rights reserved.