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题名: First-Principles Investigation of Surface and Subsurface H Adsorption on Ir(111)
作者: Zhang, Hong;  Li, Wei-Xue1
通讯作者: 李微雪
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2009-12-24
DOI: 10.1021/jp9074866
卷: 113, 期:51, 页:21361-21367
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;2
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: The atomic hydrogen adsorption on Ir (111) surface and in its subsurface with coverage front 0.11 monolayer (ML) to 2 ML is investigated by using density functional calculations with the generalized gradient approximation (GGA), the diffusion for hydrogen into the subsurface region at 0.25 ML coverage is also calculated. At all sites Of our calculations, the most favorable site is hydrogen oil top of Ir (111). The corresponding binding energy of a hydrogen atom at this site is 2.71 eV/H atom at the coverage of 0.25 ML, favored by about 0.05 eV over the next most stable site, the fee site. For on-surface adsorption, the binding energy decreases very slowly for all of the sites as the hydrogen covet-age increases from 0.25 to 1.00 ML, it indicates that there is only a weak repulsive interaction between the adsorbates. For the coverage range of 0.11-0.25 ML, the binding energy increases evidently, suggesting an attractive interaction between adsorbates. Compared to on-surface hydrogen adsorption, subsurface hydrogen adsorption is energetically unfavorable and takes place when on-surface hydrogen coverage is greater than full monolayer. For mixed structures at full monolayer both of surface and subsurface, it is found that the most favorable site is the hcp/octa site with a binding energy 2.35 eV/H atom. So when full monolayer hydrogen atoms adsorbed in the hcp site on the surface, H begins to adsorb on the subsurface in the octa site. Compared to hydrogen adsorption on other transition metals (Pt, Rh, Pd, Co, and Ni) with localized feature, it is found hydrogen adsorption on Ir (111) shows some delocalized nature. Meanwhile, at 0.25 ML coverage for H adsorption on Ir(111), the desorption energy for hydrogen from the Ir surface is found to be 0.96 eV, the calculated barrier for hydrogen from hcp to fee is 0.02 eV, and penetration into the Subsurface region front the on surface fee site is 1.26 eV.
关键词[WOS]: VIBRATIONAL PROPERTIES ;  ATOMIC-HYDROGEN ;  CHEMISORPTION ;  TRANSITION ;  RH(111) ;  CU(111) ;  ALLOYS ;  METALS ;  PLANE
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000272712700014
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/102761
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Sichuan Univ, Sch Phys Sci & Technol, Chengdu 610065, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China

Recommended Citation:
Zhang, Hong,Li, Wei-Xue. First-Principles Investigation of Surface and Subsurface H Adsorption on Ir(111)[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2009,113(51):21361-21367.
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