Mechanistic Insights into Ruthenium-Catalyzed Production of H-2 and CO2 from Methanol and Water: A DFT Study
文献类型：期刊论文
| 作者 | Yang, Xinzheng |
| 刊名 | ACS CATALYSIS
 |
| 出版日期 | 2014-04-01 |
| 卷号 | 4期号:4页码:1129-1133 |
| 关键词 | Catalytic Mechanism Dehydrogenation Methanol Water Carbon Dioxide Ruthenium |
| ISSN号 | 2155-5435 |
| DOI | 10.1021/cs500061u |
| 英文摘要 | A density functional theory study of the reaction mechanism of the production of H-2 and CO2 from methanol and water catalyzed by an aliphatic PNP pincer ruthenium complex, (PNP)Ru(H)CO, reveals three interrelated catalytic cycles for the release of three H-2 molecules: the dehydrogenation of methanol to formaldehyde, the coupling of formaldehyde and hydroxide for the formation of formic acid, and the dehydrogenation of formic acid. The formation of all three H-2 molecules undergoes the same self-promoted mechanism that features a methanol or a water molecule acting as a bridge for the transfer of a ligand proton to the metal hydride in a key intermediate, trans-(HPNP)Ru(H)(2)CO. |
| 语种 | 英语 |
| WOS记录号 | WOS:000338807100011 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/52003]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Yang, Xinzheng |
| 作者单位 | Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, Xinzheng. Mechanistic Insights into Ruthenium-Catalyzed Production of H-2 and CO2 from Methanol and Water: A DFT Study[J]. ACS CATALYSIS,2014,4(4):1129-1133. |
| APA | Yang, Xinzheng.(2014).Mechanistic Insights into Ruthenium-Catalyzed Production of H-2 and CO2 from Methanol and Water: A DFT Study.ACS CATALYSIS,4(4),1129-1133. |
| MLA | Yang, Xinzheng."Mechanistic Insights into Ruthenium-Catalyzed Production of H-2 and CO2 from Methanol and Water: A DFT Study".ACS CATALYSIS 4.4(2014):1129-1133. |
入库方式： OAI收割
来源：化学研究所
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