Structure sensitivity of CO methanation on Co (0001), (10-12) and (11-20) surfaces: Density functional theory calculations
文献类型：期刊论文
| 作者 | Liu, Jin-Xun; Su, Hai-Yan; Li, Wei-Xue |
| 刊名 | catalysis today
 |
| 出版日期 | 2013-10-15 |
| 卷号 | 215页码:36-42 |
| 关键词 | Methanation CO activation Structure sensitivity DFT Rate limiting step |
| 英文摘要 | density functional theory (dft) calculations have been carried out to investigate the structural sensitivity of the elementary processes in co methanation at low coverage of 0.25 ml, including co dissociation via either direct or h-assisted path and chx (x = 0-3) hydrogenation, on co (0 0 0 1), (1 0(-)1 2) and (1 1(-)2 0) surfaces. co direct dissociation was found to be structurally most sensitive, whereas chx hydrogenation is structurally least sensitive. specifically, the barrier of co direct dissociation, h-assisted dissociation and chx hydrogenation on different surfaces varies in range of 1.12, 0.54 and 0.34 ev, respectively. regardless of co surfaces considered, the co activation is the rate-limiting step of methanation reactions, which would proceed through the h-assisted pathway on co (0 0 0 1), whereas through both direct and h-assisted pathways on more active co (1 0(-)1 2) and (1 1(-)2 0) surfaces. the structure sensitivity of co activation leads to methanation reaction structural sensitive. (c) 2013 elsevier b.v. all rights reserved. |
| 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] | fischer-tropsch synthesis ; augmented-wave method ; carbon-monoxide ; single-crystals ; metal-surfaces ; dissociation ; catalysts ; cobalt ; activation ; co(0001) |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000324155800008 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/137719]  |
| 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, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Jin-Xun,Su, Hai-Yan,Li, Wei-Xue. Structure sensitivity of CO methanation on Co (0001), (10-12) and (11-20) surfaces: Density functional theory calculations[J]. catalysis today,2013,215:36-42. |
| APA | Liu, Jin-Xun,Su, Hai-Yan,&Li, Wei-Xue.(2013).Structure sensitivity of CO methanation on Co (0001), (10-12) and (11-20) surfaces: Density functional theory calculations.catalysis today,215,36-42. |
| MLA | Liu, Jin-Xun,et al."Structure sensitivity of CO methanation on Co (0001), (10-12) and (11-20) surfaces: Density functional theory calculations".catalysis today 215(2013):36-42. |
入库方式： OAI收割
来源：大连化学物理研究所
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