采用密度泛函理论计算研究了水在Cu-ZnO催化剂表面上不同位点的解离过程.结果发现,水在纯Cu密堆积面和台阶面解离能垒都较高；而在负载的ZnO薄膜上,由于水解离过程能垒较低并且反应约为热中性,水将会在表面上部分解离并达到动力学平衡.Cu-ZnO界面被确定为水解离的活性中心.水解离后产生的H原子和羟基均可以较大吸附能吸附在界面处,并且界面处的类似台阶结构大大降低了解离能垒,从而使得水的解离可自发进行.另外,H原子和羟基在ZnO薄膜表面可以较低的能垒扩散,因此水解离活性位点可以持续催化后续解离过程.该结果深化了对水在Cu-ZnO催化剂表面活化过程的认识.
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