采用密度泛函理论计算研究了清洁的以及Pd掺杂的ZnO( 11(2-)0)面上水分子的吸附和解离.结果表明,在清洁ZnO( 11(2-)0)上,水分子倾向于分子吸附,解离吸附较为困难.在Pd掺杂的ZnO上,水分子仍倾向吸附在Zn原子上,且吸附能与其在清洁ZnO表面的相当.然而,Pd的掺杂可增强水解离产物OH和H的吸附,从而显著提高了水的解离活性,相应的水解离能垒为0.36 eV,放热0.21eV.
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