| Pd掺杂对ZnO(1120)面上水解离的影响 |
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| 引用本文： | 顾向奎,丁戊辰,黄传奇,李微雪.Pd掺杂对ZnO(1120)面上水解离的影响[J].催化学报,2012,33(8):1427-1431. |
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| 作者姓名： | 顾向奎 丁戊辰 黄传奇 李微雪 |
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| 作者单位： | 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 |
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| 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.
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| 关 键 词： | 钯 掺杂 氧化锌 水 解离 密度泛函理论 |
Effect of Pd Doping on Water Dissociation on ZnO(11(2-)0) Surface |
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| GU Xiangkui
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DING Wuchen
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HUANG Chuanqi
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LI Weixue.Effect of Pd Doping on Water Dissociation on ZnO(11(2-)0) Surface[J].Chinese Journal of Catalysis,2012,33(8):1427-1431. |
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| Authors: | GU Xiangkui DING Wuchen HUANG Chuanqi LI Weixue |
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| Institution: | * State Key Laboratory of Catalysis,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023,Liaoning,China |
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| Abstract: | Water monomer adsorption and dissociation on clean and Pd-doped ZnO(1120) surface were investigated by using density functional 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. |
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| Keywords: | palladium doping zinc oxide water dissociation density functional theory |
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