Modulating the reactivity of Ni-containing Pt(111)-skin catalysts by density functional theory calculations | |
Su, Hai-Yan1,2,3; Bao, Xin-He1; Li, Wei-Xue1,2 | |
刊名 | journal of chemical physics
![]() |
2008-05-12 | |
卷号 | 128期号:19页码:194707-1-194707-7 |
ISSN号 | 0021-9606 |
通讯作者 | 包信和 ; 李微雪 |
产权排序 | 1;1 |
英文摘要 | we present here a first principles density functional theory investigation of the reactivity of pt(111)-skin catalysts, which are varied from surface alloys with ni to bulk pt(x)ni(1-x) (x=0.25,0.50,0.75) alloys. molecule (co, o, and h) adsorption and oxidation of co+o and h+o reactions were studied and analyzed in detail. independent of the adsorbates, the interaction between adsorbates and substrates becomes weakened with increase in ni, due to the downshift of d-band center of surface pt atoms. moreover, activation barriers of co and h oxidation toward atomic oxygen gradually decrease. in term of co preferential oxidation (prox) in excess of hydrogen, it turns out that the overall reactivity and selectivity rely on the optimum of various elementary steps involved such as competitive molecular (dissociative) adsorption and oxidation reaction. the present calculations show that pt(3)ni(111) with pt overlayer is an optimum catalyst for co prox in excess of hydrogen. (c) 2008 american institute of physics. |
WOS标题词 | science & technology ; physical sciences |
类目[WOS] | physics, atomic, molecular & chemical |
研究领域[WOS] | physics |
关键词[WOS] | bimetallic alloy surfaces ; co oxidation ; oxygen reduction ; monolayer electrocatalysts ; selective oxidation ; carbon-monoxide ; low-temperature ; h-2-rich gases ; metal-surfaces ; fuel-cells |
收录类别 | SCI |
原文出处 | true |
语种 | 英语 |
WOS记录号 | WOS:000256205200041 |
公开日期 | 2010-11-30 |
内容类型 | 期刊论文 |
源URL | [http://159.226.238.44/handle/321008/100279] ![]() |
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 Theoret & Computat Chem, Dalian 116023, Peoples R China 3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China |
推荐引用方式 GB/T 7714 | Su, Hai-Yan,Bao, Xin-He,Li, Wei-Xue. Modulating the reactivity of Ni-containing Pt(111)-skin catalysts by density functional theory calculations[J]. journal of chemical physics,2008,128(19):194707-1-194707-7. |
APA | Su, Hai-Yan,Bao, Xin-He,&Li, Wei-Xue.(2008).Modulating the reactivity of Ni-containing Pt(111)-skin catalysts by density functional theory calculations.journal of chemical physics,128(19),194707-1-194707-7. |
MLA | Su, Hai-Yan,et al."Modulating the reactivity of Ni-containing Pt(111)-skin catalysts by density functional theory calculations".journal of chemical physics 128.19(2008):194707-1-194707-7. |
个性服务 |
查看访问统计 |
相关权益政策 |
暂无数据 |
收藏/分享 |
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。
修改评论