Mechanistic Insights into Ethylene Transformations on Ir(111) by Density Functional Calculations and Microkinetic Modeling
文献类型：期刊论文
| 作者 | Shi, Xue-Rong1,2; Kong, Haijuan1; Wang, Shengguang3; Wang, Hui4; Qin, Zhangfeng5; Wang, Jianguo5 |
| 刊名 | CHEMPHYSCHEM
 |
| 出版日期 | 2017-04-19 |
| 卷号 | 18期号:8页码:906-916 |
| 关键词 | Carbon Monomers Density Functional Theory Ethylene Ir(111) Microkinetic Modeling |
| DOI | 10.1002/cphc.201700051 |
| 文献子类 | Article |
| 英文摘要 | Ethylidyne, ethane, and carbon monomer formations from ethylene over Ir(111) at different coverages are investigated using density functional theory methods. Two possible reaction mechanisms for ethylidyne formation are investigated. The calculations show that vinyl prefers the dehydrogenation to yield vinylidene (M2) over the hydrogenation to produce ethylidene (M1) kinetically and thermodynamically at 1/9 (1/3) ML. Ethylidyne formation could be a competitive side reaction of ethylene hydrogenation, however, the ethylidyne species does not directly participate in the ethylene hydrogenation mechanism. The mechanism for C monomer formation is also studied. Microkinetic modeling shows that the ethylene hydrogenation reactivity decreases in the sequence Ir(111) > Rh(111) > Pd(111) > Pt(111) under typical hydrogenation conditions. The catalytic activity of ethylene hydrogenation decreases with increased stability of ethylene adsorption and reaction barrier of the rate-limiting step. |
| WOS关键词 | TRANSITION-METAL SURFACES ; TOTAL-ENERGY CALCULATIONS ; FINDING SADDLE-POINTS ; WAVE BASIS-SET ; CATALYTIC-HYDROGENATION ; ETHYLIDYNE FORMATION ; ADSORPTION ; PT(111) ; ETHENE ; PD |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000402711700007 |
| 资助机构 | National Natural Science Foundation of China(21573270 ; 21603257 ; U1510104) |
| 源URL | [http://ir.qibebt.ac.cn/handle/337004/9709]  |
| 专题 | 青岛生物能源与过程研究所_微藻生物技术团队 |
| 作者单位 | 1.Shanghai Univ Engn Sci, Coll Mat Engn, Shanghai 201620, Peoples R China 2.Univ Innsbruck, Inst Phys Chem, Innrain 80-82, Innsbruck, Austria 3.Univ Houston, Dept Chem & Biomol Engn, Houston, TX 77204 USA 4.Chinese Acad Sci, Key Lab Biofuels, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China 5.Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Shanxi, Peoples R China |
| 推荐引用方式 GB/T 7714 | Shi, Xue-Rong,Kong, Haijuan,Wang, Shengguang,et al. Mechanistic Insights into Ethylene Transformations on Ir(111) by Density Functional Calculations and Microkinetic Modeling[J]. CHEMPHYSCHEM,2017,18(8):906-916. |
| APA | Shi, Xue-Rong,Kong, Haijuan,Wang, Shengguang,Wang, Hui,Qin, Zhangfeng,&Wang, Jianguo.(2017).Mechanistic Insights into Ethylene Transformations on Ir(111) by Density Functional Calculations and Microkinetic Modeling.CHEMPHYSCHEM,18(8),906-916. |
| MLA | Shi, Xue-Rong,et al."Mechanistic Insights into Ethylene Transformations on Ir(111) by Density Functional Calculations and Microkinetic Modeling".CHEMPHYSCHEM 18.8(2017):906-916. |
入库方式： OAI收割
来源：青岛生物能源与过程研究所
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