非経験的分子軌道法による五酸化バナジウム触媒効果を考慮したベンゼン環開裂過程に関する計算化学的解析

抄録

In this study, in order to elucidate benzene decomposition reaction path on V₂O₅ catalysis, ab initio molecular orbital calculation has been conducted for 5 elemental reaction steps involved in the reaction between benzene and V₂O₉H₈ cluster, proposed by Jaine, et al., i.e. benzene adsorption, hydrogen atom surface transfer, hydrogen gas de-sorption, oxygen gas adsorption and benzene ring decomposition. Molecular structures in stable state, transition state and intermediate molecular structures have been revealed in this proposed reaction steps. The reaction scheme can be described as follows; (1) electron in benzene transfer themselves to the catalysis cluster, whereby hydrogen atom transfer on the catalysis surface proceeds for the subsequent hydrogen molecular gas de-sorption, and (2) benzene ring decomposition takes place via the unique Mars-van Krevelen mechanism on V₂O₅ catalysis.