中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Atomic and molecular adsorption on RhMn alloy surface: A first principles study
作者: Ma, Xiufang1, 2;  Deng, Huiqiu1;  Yang, Ming-Mei2;  Li, Wei-Xue2
通讯作者: 李微雪
关键词: ab initio calculations ;  adsorbed layers ;  adsorption ;  binding energy ;  carbon ;  carbon compounds ;  density functional theory ;  electronic structure ;  free radicals ;  hydrogen ;  manganese alloys ;  nitrogen ;  nitrogen compounds ;  organic compounds ;  oxygen ;  oxygen compounds ;  rhodium alloys ;  segregation ;  surface segregation
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2008-12-28
DOI: 10.1063/1.3046691
卷: 129, 期:24, 页:244711-1-244711-8
收录类别: SCI
文章类型: Article
部门归属: 5
项目归属: 507
产权排名: 2;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: Density functional theory calculations have been employed to study the effects of alloy on energetics and preferential adsorption sites of atomic (H, C, N, O, S), molecular (N(2), NO, CO), and radical (CH(3), OH) adsorption on RhMn(111) alloy surface, and underlying electronic and structural reasons have been mapped out. We find that though Mn is energetically favorable to stay in the subsurface region, the RhMn surface alloy may be developed via the segregation induced by strong interaction between oxygen-containing species and Mn. Independent of adsorbates (not including O and OH), the interactions between these species and Rh atoms are preferential, and enhanced in general due to the ligand effects induced by Mn nearby. In contrast, oxygen-containing species (atomic oxygen and hydroxyl) prefer to coordinate with Mn atom due to the significant hybridization between oxygen and Mn, a manifestation of the ensemble effects. The order of the binding energies on RhMn alloy surface from the least to the most strongly bound is N(2)< CH(3)< CO < NO < H < OH < O < N < S < C, which is also found on Rh(111) surface, due to the distinct reactivity of these species overwhelming the ligand/ensemble effects present in surface alloy. The implication of the modification of the adsorption energy, site preferences, and their relative stability on RhMn alloy surface, on the syngas (CO+H(2)) selective conversion, are discussed.
关键词[WOS]: SUPPORTED RHODIUM CATALYSTS ;  PROMOTED RHODIUM ;  CO HYDROGENATION ;  OXYGEN REDUCTION ;  CARBON-MONOXIDE ;  RH(111) ;  SYNGAS ;  MN ;  CHEMISORPTION ;  CONVERSION
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000262226800044
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/101423
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Hunan Univ, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China

Recommended Citation:
Ma, Xiufang,Deng, Huiqiu,Yang, Ming-Mei,et al. Atomic and molecular adsorption on RhMn alloy surface: A first principles study[J]. JOURNAL OF CHEMICAL PHYSICS,2008,129(24):244711-1-244711-8.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Ma, Xiufang]'s Articles
 [Deng, Huiqiu]'s Articles
 [Yang, Ming-Mei]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Ma, Xiufang]‘s Articles
 [Deng, Huiqiu]‘s Articles
 [Yang, Ming-Mei]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace