Theoretical study of partial oxidation of ethylene by vanadium trioxide cluster cation
作者： ZheChen Wang , XunLei Ding , YanPing Ma , Hai Cao , XiaoNan Wu
DOI: 10.1007/S11434-009-0276-2
关键词:
摘要: Density functional theory (DFT) study of reaction between vanadium trioxide cluster cation (VO 3 + ) and ethylene (C2H4) to yield VO 2 + CH3CHO (acetaldehyde) VO2CH HCHO (formaldehyde) is carried out. Structures all reactants, products, intermediates, transition state in the have been optimized characterized. The results show unexpected barriers due existence a η2-O2 moiety ground structure . initial steps combining adsorption, C=C activation O-O cleavage are proposed as rate limiting processes. Comparison reactions C2H4 with VO3 previous studies made detail. this work may shed light on understanding bond related heterogeneous catalysis.
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