Pd掺杂对ZnO(1120)面上水解离的影响  

Effect of Pd Doping on Water Dissociation on ZnO(1120) Surface

作　　者：顾向奎[1] 丁戊辰[1] 黄传奇[1] 李微雪[1] 

机构地区：[1]中国科学院大连化学物理研究所催化基础国家重点实验室,辽宁大连116023

出　　处：《催化学报》2012年第8期1427-1431,共5页

基　　金：国家自然科学基金(21173210)~~

摘　　要：采用密度泛函理论计算研究了清洁的以及Pd掺杂的ZnO(1120)面上水分子的吸附和解离.结果表明,在清洁ZnO(1120)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0.36eV,放热0.21eV.Water monomer adsorption and dissociation on clean and Pd-doped ZnO（ 1120 ） surface were investigated by using density func- tional theory calculations. It was found that water monomer on clean ZnO（ 1120 ） prefers the molecular adsorption rather than dissociation. However, its dissociation on Pd-doped ZnO became exothermic with reaction energy of-0.21 eV and kinetically facile with barrier of 0.36 eV, due to enhanced bonding strength of the product OH and H.

关 键 词：钯 掺杂 氧化锌 水 解离 密度泛函理论 

分 类 号：O647.31[理学—物理化学]