DFT Studies on Gas-phase Reactions Mechanism of (M2O5)+m=1,2(M=V, Nb, Ta) and C2H4

Chem. J. Chinese Universities

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DFT Studies on Gas-phase Reactions Mechanism of (M₂O₅)⁺_m=1,2(M=V, Nb, Ta) and C₂H₄

CHEN Jian, TAN Kai, LIN Meng-Hai^*, ZHANG Qian-Er

State Key Laboratory of Physical Chemistry of Solid Surface, Center for Theoretical Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China

Received:2007-10-22 Revised:1900-01-01 Online:2008-09-10 Published:2008-09-10
Contact: LIN Meng-Hai

Abstract

Abstract: The reaction mechanisms of group V transition metal oxide cations (M₂O₅)⁺_m=1,2(M=V, Nb, Ta) with ethylene were studied by density functional theory with BP86 method. For the reaction (M₂O₅)_m⁺+C₂H₄→(M₂O₅)_m-1M₂O₄⁺+C₂H₄O, the bond V—O was broken after the transition state and the oxygen transfer happened. It has both cis and trans transition structures for the reaction of V₂O₅⁺ and C₂H₄, the path with the trans transition structure was energetically favorable. The calculation results show that when it reacted with C₂H₄, the (V₂O₅)_m⁺ was highly exothermic, but the (M₂O₅)_m⁺(M=Nb, Ta) were slightly or even not exothermic. This is well in line with the experimental results. The different reactivity of the group V transition metal oxide cluster ions is attributed to the different bond strength of the metal-oxygen bonds.

Key words: Gas-phade reaction mechanism, Group V transition metal oxide, C₂H₄, Density functional theory

CLC Number:

O641

TrendMD:

CHEN Jian, TAN Kai, LIN Meng-Hai^*, ZHANG Qian-Er. DFT Studies on Gas-phase Reactions Mechanism of (M₂O₅)⁺_m=1,2(M=V, Nb, Ta) and C₂H₄[J]. Chem. J. Chinese Universities, doi: .

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DFT Studies on Gas-phase Reactions Mechanism of (M₂O₅)⁺_m=1,2(M=V, Nb, Ta) and C₂H₄

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