Acta Phys. -Chim. Sin. ›› 1994, Vol. 10 ›› Issue (12): 1071-1074.doi: 10.3866/PKU.WHXB19941204

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Studies on the Electronic Structure and Catalytic Properties of Heteropoly Anion (NiV13O38)7-

Yang Sheng-Yong, Xiao Shen-Xiu, Chen Tian-Lang   

  1. Department of Chemistry,Sichuan University,Chengdu 610064
  • Received:1993-10-20 Revised:1994-01-29 Published:1994-12-15
  • Contact: Xiao Shen-Xiu

Abstract:

The electronic structure and catalytic properties of heteropoly anion with high content of vanadium (NiV13O38)7- have been calculated for the first time by SCCDV-Xα method. The results show that (NiV13O38)7- is a better catalyst than anion of Keggin structure scuh as (PMo12O40)3-. The strength of bonds in (NiV13O38)x- has been discussed, and a conclusion has obtained that the bonds which are formed by oxygen with vanadium are stronger if the number of coordination of oxygen is smaller. In addition, the distributions of frontier orbitals, the HOMO and the LUMO have been analysed and concluded that Ni, V, Ot (which coordination number is one), Ob (which coordination number is two or three), central oxygen (which coordination number is five) are all of the activity centres catalysis.

Key words: Heteropoly anion, SCC-DV-X&alpha, method, Electronic structure, Catalytic properties