【摘要】 采用ＥＨＭＯ方法分别计算了铜、银或金表面吸附氧的位能曲线以及铜或银单独存在时氧与乙烯生成超氧化物中间体的位能面，从而了解铜、金不能催化乙烯选择氧化的原因．更多还原

【Abstract】 The potential curves of oxygen absorbed on copper,silver and gold separately and the potential surfaces of ethylene reacting with oxygen absorbed on copper or silver silver separately to form superoxide intermediate have been calculated with EHMO method to learn the reason why copper,gold can not catalyse the epioxidation of ethylene but silver can.更多还原