Theoretical analysis of CO plus NO reaction mechanism on the single Pd atom embedded in gamma-Al2O3 (110) surface
文献类型：期刊论文
| 作者 | Gao, HW (Gao, Hongwei) |
| 刊名 | Applied Catalysis A: General
 |
| 出版日期 | 2017 |
| 卷号 | 529期号:1页码:156-166 |
| 关键词 | CO plus NO Pd nanoparticles gamma-Al2O3 DFT Reaction mechanism |
| 通讯作者 | Gao, HW |
| 英文摘要 | The reaction mechanism of CO + NO on Pd/gamma-Al2O3 (110) has been studied using periodic density functional theory (DFT) calculations in detail. Three pathways to form CO2, N2O and N-2 were investigated by the kinetics and the electronic structure of catalyst. The calculated results indicate that the oxygen vacancy O-v plays an important role during the catalytic process, and Pd-O-v, pair embedded in gamma-Al2O3 is proposed to be an active site: The projected density of states (PDOS) analysis indicates that the formation of the oxygen vacancy O-v and the electron transfer between the surface Pd atom and CO or NO molecule are responsible for the catalytic activity of Pd/gamma-Al2O3 (110). (C) 2016 Elsevier B.V. All rights reserved. |
| 收录类别 | SCI |
| WOS记录号 | WOS:000390084200017 |
| 源URL | [http://ir.xjipc.cas.cn/handle/365002/4722]  |
| 专题 | 新疆理化技术研究所_省部共建新疆特有药用资源利用重点实验室 |
| 作者单位 | Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Plant Resources & Chem Arid Reg, Urumqi 830011, Peoples R China |
| 推荐引用方式 GB/T 7714 | Gao, HW . Theoretical analysis of CO plus NO reaction mechanism on the single Pd atom embedded in gamma-Al2O3 (110) surface[J]. Applied Catalysis A: General,2017,529(1):156-166. |
| APA | Gao, HW .(2017).Theoretical analysis of CO plus NO reaction mechanism on the single Pd atom embedded in gamma-Al2O3 (110) surface.Applied Catalysis A: General,529(1),156-166. |
| MLA | Gao, HW ."Theoretical analysis of CO plus NO reaction mechanism on the single Pd atom embedded in gamma-Al2O3 (110) surface".Applied Catalysis A: General 529.1(2017):156-166. |
入库方式： OAI收割
来源：新疆理化技术研究所
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