Author:
Jin Rong ,Chen Xiao-Hong ,
Abstract
The equilibrium geometries, vibrational frequencies of VOxH2O (x= 15) and interactions between H2O with VOx(x= 15) are studied by using the density functional theory B3LYP/DZP method. The results show that ground states for VOxH2O (x= 15) belong to C1 point group symmetry,their electronic state is 2A, and in ground state of VOxH2O (x= 1, 4, 5) water molecule H2O is dissociated; H2O molecule is absorbed easily in VOx(x= 15) and VOxH2O(x= 15) are formed; In VOxH2O(x=15), chemical activations of VOxH2O (x= 1, 4, 5) are lower than those of VOxH2O (x= 2, 3); the sequence of interaction strength between H2O and VOx(x= 15) is VO4H2O VO5H2O VOH2O VO3H2O VO2H2O; there is possibility that OH segment and H atom are dissociated easily from VOH2O and VO5H2O, respectively by visible light exposure. Criterion that H2O molecule is dissociated in VOxH2O(x= 15) is obtained by analyzing frequency spectrum.
Publisher
Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
Subject
General Physics and Astronomy
Reference28 articles.
1. Cox P A 1992 Transition Metal Oxides An Introduction to Their Electronic Structure and Properties (Oxford:Clarendon Press)
2. Rao C N R, Raveau B 1995 Transition metal oxides (New York: VCH Publishers)
3. Busca G, Lietti L, Ramis G, Berti F 1998 Appl. Catal. B: Environmental 18 1
4. Pasel J, Käßner P, Montanari B, Gazzano M, Vaccari A, Makowski W, Lojewski T, Dziembaj R, Papp H 1998 Appl. Catal. B: Environmental 18 199
5. Yamanaka I, Morimoto K, Soma M, Otsuka K 1998 J. Mol. Catal. A 133 251
Cited by
4 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献