Effect of Pd Doping on Water Dissociation on ZnO(11(2)over-bar0) Surface
文献类型：期刊论文
| 作者 | Gu Xiangkui; Ding Wuchen; Huang Chuanqi; Li Weixue |
| 刊名 | chinese journal of catalysis
 |
| 出版日期 | 2012-08-01 |
| 卷号 | 33期号:8页码:1427-1431 |
| 关键词 | palladium doping zinc oxide water dissociation density functional theory |
| 英文摘要 | water monomer adsorption and dissociation on clean and pd-doped zno(11 (2) over bar0) surface were investigated by using density functional theory calculations. it was found that water monomer on clean zno(11 (2) over bar0) 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. |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 类目[WOS] | chemistry, applied ; chemistry, physical ; engineering, chemical |
| 研究领域[WOS] | chemistry ; engineering |
| 关键词[WOS] | total-energy calculations ; elastic band method ; gas shift reaction ; wave basis-set ; zno(10(1)over-bar0) surface ; saddle-points ; adsorption ; metals ; paths |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000307624400027 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/138059]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China |
| 推荐引用方式 GB/T 7714 | Gu Xiangkui,Ding Wuchen,Huang Chuanqi,et al. Effect of Pd Doping on Water Dissociation on ZnO(11(2)over-bar0) Surface[J]. chinese journal of catalysis,2012,33(8):1427-1431. |
| APA | Gu Xiangkui,Ding Wuchen,Huang Chuanqi,&Li Weixue.(2012).Effect of Pd Doping on Water Dissociation on ZnO(11(2)over-bar0) Surface.chinese journal of catalysis,33(8),1427-1431. |
| MLA | Gu Xiangkui,et al."Effect of Pd Doping on Water Dissociation on ZnO(11(2)over-bar0) Surface".chinese journal of catalysis 33.8(2012):1427-1431. |
入库方式： OAI收割
来源：大连化学物理研究所
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