Structure evolution of Pt-3d transition metal alloys under reductive and oxidizing conditions and effect on the CO oxidation: a first-principles study
文献类型：期刊论文
| 作者 | Su, Hai-Yan1,2; Gu, Xiang-Kui1,2; Ma, Xiufang1,2; Zhao, Yong-Hui1,2; Bao, Xin-He1; Li, Wei-Xue1,2 |
| 刊名 | catalysis today
 |
| 出版日期 | 2011-05-16 |
| 卷号 | 165期号:1页码:89-95 |
| 关键词 | Structure evolution Pt-3d transition metal alloys Redox Activity First-principles CO oxidation |
| ISSN号 | 待补充 |
| 产权排序 | 1,1 |
| 通讯作者 | 李微雪 |
| 中文摘要 | structure evolution of pt-3d transition metal alloys under reductive and oxidizing conditions and effect on the co oxidation: a first-principles study |
| 英文摘要 | structural evolution and chemical state of alloy catalysts under reaction conditions is crucial to the activity, selectivity and stability of the catalytic reactions. to provide fundamental insight, we present here a density functional theory study of the structural change of pt-3d transition metal (tm, including cr, mn, fe, co, ni and cu) alloys with (1 1 1) orientation under the reductive and oxidizing conditions as well as its effect on the co oxidation. we find that under the reductive conditions (vacuum and co), 3d tm prefers to occupy in the subsurface layer due to its higher surface energy and smaller atomic size. while under the oxidizing conditions, the strong o-3d tms interaction would induce 3d tm segregation to the surface, migrating further in the surface layer to form oxidized 3d tm islands. we find that pt (1 1 1) with the atomic dispersed 3d tm in surface layers is highly active for co oxidation via bi-functional mechanism. the interplay between structure and reaction environment as well as effect on the catalytic activity is highlighted. (c) 2010 elsevier b. v. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, applied ; chemistry, physical ; engineering, chemical |
| 研究领域[WOS] | chemistry ; engineering |
| 关键词[WOS] | density-functional theory ; oxygen reduction ; monolayer electrocatalysts ; shell nanoparticles ; ptfe/sio2 catalysts ; bimetallic surfaces ; carbon-monoxide ; reactivity ; kinetics ; hydrogen |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000289789800013 |
| 公开日期 | 2012-07-09 |
| 源URL | [http://159.226.238.44/handle/321008/115212]  |
| 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 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat & Theoret Chem, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Su, Hai-Yan,Gu, Xiang-Kui,Ma, Xiufang,et al. Structure evolution of Pt-3d transition metal alloys under reductive and oxidizing conditions and effect on the CO oxidation: a first-principles study[J]. catalysis today,2011,165(1):89-95. |
| APA | Su, Hai-Yan,Gu, Xiang-Kui,Ma, Xiufang,Zhao, Yong-Hui,Bao, Xin-He,&Li, Wei-Xue.(2011).Structure evolution of Pt-3d transition metal alloys under reductive and oxidizing conditions and effect on the CO oxidation: a first-principles study.catalysis today,165(1),89-95. |
| MLA | Su, Hai-Yan,et al."Structure evolution of Pt-3d transition metal alloys under reductive and oxidizing conditions and effect on the CO oxidation: a first-principles study".catalysis today 165.1(2011):89-95. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。