First-principles study of NO reduction by CO on transition metal atoms-doped CeO2(111)
文献类型：期刊论文
| 作者 | Ding, Wuchen; Li, Weixue |
| 刊名 | chinese journal of catalysis
 |
| 出版日期 | 2014-12-01 |
| 卷号 | 35期号:12页码:1937-1943 |
| 关键词 | Nitrogen oxide reduction Single atom Single transition metal atom/ceria Cleavage Density functional theory plus U |
| 英文摘要 | we present here a density functional theory plus u study of no reduction with co, catalyzed by a single transition metal atom (tm1 = zr-1, tc-1, ru-1, rh-1, pd-1, pt-1)-doped ceo2(111). the catalytic center was identified as the tm dopant in combination with lattice oxygen. the investigation into n-2 selectivity focused on three key elementary steps: gaseous n2o formation, subsequent re-adsorption, and n-o bond scission to produce n-2. in these steps, rh-1, pd-1, and pt-1/ceo2(111) exhibit a higher selectivity, whereas the other systems (zr-1, tc-1, ru-1) tm1/ceo2 show a lower selectivity. the higher selectivity displayed by pt-1, pd-1, and rh-1 dopants arises from the availability of valence d electrons, which permit the formation of strong chemical bonds with the reactants and intermediates. calculated results agree well with experimental findings, and the insights gained can be used to guide the rational design of the doped oxides for catalysis. (c) 2014, dalian institute of chemical physics, chinese academy of sciences. published by 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] | initio molecular-dynamics ; total-energy calculations ; elastic band method ; wave basis-set ; hydrocarbon oxidation ; combustion synthesis ; saddle-points ; catalysts ; pd ; adsorption |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000346395000005 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145674]  |
| 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 110623, Liaoning, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ding, Wuchen,Li, Weixue. First-principles study of NO reduction by CO on transition metal atoms-doped CeO2(111)[J]. chinese journal of catalysis,2014,35(12):1937-1943. |
| APA | Ding, Wuchen,&Li, Weixue.(2014).First-principles study of NO reduction by CO on transition metal atoms-doped CeO2(111).chinese journal of catalysis,35(12),1937-1943. |
| MLA | Ding, Wuchen,et al."First-principles study of NO reduction by CO on transition metal atoms-doped CeO2(111)".chinese journal of catalysis 35.12(2014):1937-1943. |
入库方式： OAI收割
来源：大连化学物理研究所
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