A mechanistic study of CO removal on a small H-saturated platinum cluster
文献类型：会议论文
| 作者 | Zhou ChengGang; Yao ShuJuan; Han Bo; Chen Liang; Wu JinPing; Forrey, Robert C.; Cheng HanSong |
| 出版日期 | 2008 |
| 会议日期 | MAY 31-JUN 02, 2008 |
| 关键词 | DENSITY-FUNCTIONAL THEORY MEMBRANE FUEL-CELLS ELECTRONIC-STRUCTURE CALCULATIONS CARBON-MONOXIDE DISSOCIATIVE CHEMISORPTION DESORPTION DYNAMICS PHASE-TRANSITIONS HYDROGEN OXIDATION ELECTROOXIDATION |
| 卷号 | 51 |
| 期号 | 12 |
| DOI | 10.1007/s11426-008-0135-z |
| 英文摘要 | CO poisoning to platinum catalysts has long been recognized as one of the major technical obstacles in heterogeneous catalysis and its successful removal represents a significant challenge to a wide variety of applications. Using density functional theory (DFT), we performed systematic theoretical calculations to explore the CO removal mechanisms, in the presence of hydrogen, via oxidation by oxygen to form CO2 or reduction by hydrogen to form formaldehyde using a subnano Pt cluster as a model for catalyst nanoparticles. We show that CO oxidation is both thermochemically and kinetically difficult at low H coverage but becomes very exothermic with a moderate activation barrier at high H coverage, suggesting that the oxidation can be carried out readily at elevated temperatures. Doping the Pt cluster with Ru can significantly improve the oxidation thermochemical energy and moderately reduce the activation barrier. The results are consistent with experimental observations. We found that CO reduction by hydrogen to form formaldehyde is moderately endothermic. However, the reaction is predicted to be kinetically difficult due to the relatively high activation barriers associated with the sequential H attacks to the CO molecule. |
| 学科主题 | Chemistry |
| ISSN号 | 1006-9291 |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/23737]  |
| 专题 | 会议专题 会议专题_会议论文 |
| 推荐引用方式 GB/T 7714 | Zhou ChengGang,Yao ShuJuan,Han Bo,et al. A mechanistic study of CO removal on a small H-saturated platinum cluster[C]. 见:. MAY 31-JUN 02, 2008. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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