An atomistic thermodynamics study of the structural evolution of the Pt3Ni(111) surface in an oxygen environment
文献类型：期刊论文
| 作者 | Sun Dapeng; Zhao Yonghui; Su Haiyan; Li Weixue |
| 刊名 | chinese journal of catalysis
 |
| 出版日期 | 2013-07-01 |
| 卷号 | 34期号:7页码:1434-1442 |
| 关键词 | Pt3Ni Oxygen Segregation Phase diagram Ab initio calculation |
| 产权排序 | 1,1 |
| 通讯作者 | 李微雪 |
| 英文摘要 | the structural evolution of the pt3ni(111) surface under oxidizing conditions was studied by ab initio atomistic thermodynamics. the thermodynamic phase diagram from ni-rich to pt-rich conditions with oxygen coverages up to one monolayer was constructed from their 560 possible surface structures. with an increase in the oxygen chemical potential, there were only two types of thermodynamically stable structures, which were a clean pt-skin surface and a ni-skin surface with chemisorbed oxygen, regardless of the underlying pt-rich or ni-rich conditions. bimetallic surfaces with chemisorbed oxygen were only metastable. the detail analysis revealed that the structural evolution is determined by the factors of segregation cost, difference between oxygen-metal (pt and ni) bonding strength, and oxygen chemical potential. (c) 2013, 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 |
| 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] | bimetallic surfaces ; reduction ; nanoparticles ; oxidation ; catalysts ; segregation ; alloy |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000322425500020 |
| 公开日期 | 2013-10-11 |
| 源URL | [http://159.226.238.44/handle/321008/117677]  |
| 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 116023, Liaoning, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun Dapeng,Zhao Yonghui,Su Haiyan,et al. An atomistic thermodynamics study of the structural evolution of the Pt3Ni(111) surface in an oxygen environment[J]. chinese journal of catalysis,2013,34(7):1434-1442. |
| APA | Sun Dapeng,Zhao Yonghui,Su Haiyan,&Li Weixue.(2013).An atomistic thermodynamics study of the structural evolution of the Pt3Ni(111) surface in an oxygen environment.chinese journal of catalysis,34(7),1434-1442. |
| MLA | Sun Dapeng,et al."An atomistic thermodynamics study of the structural evolution of the Pt3Ni(111) surface in an oxygen environment".chinese journal of catalysis 34.7(2013):1434-1442. |
入库方式： OAI收割
来源：大连化学物理研究所
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