The oxygen reduction reaction on Pt(111) and Pt(100) surfaces substituted by subsurface Cu: a theoretical perspective

	The oxygen reduction reaction on Pt(111) and Pt(100) surfaces substituted by subsurface Cu: a theoretical perspective
	Li,Kai; Li,Yang; Wang,Ying; He,Feng; Jiao,Menggai; Tang,Hao; Wu,Zhijian
刊名	journal of materials chemistry a
	2015
卷号	3 期号:21 页码:11444-11452
关键词	DENSITY-FUNCTIONAL THEORY INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS NITROGEN-DOPED GRAPHENE ELECTROLYTE FUEL-CELL AUGMENTED-WAVE METHOD DEALLOYED PT-CU CARBON-MONOXIDE METAL-SURFACES CO TOLERANCE
通讯作者	wu,zj
英文摘要	the mechanisms of the oxygen reduction reaction (orr) on pt/cu(111) and pt/cu(100) have been investigated by using density functional theory. compared with pure pt(111) and pt(100), the adsorptions of orr intermediates are weakened on both pt/cu(111) and pt/cu(100) surfaces. the orr follows the oxygen dissociation mechanism on pt/cu(100) which is the same as that on pure pt(100). however, the orr mechanism is the peroxyl dissociation mechanism on pure pt(111), hydrogen peroxide dissociation on pt/cu(111). the rate determining step is oh + h+ + e(-) -> h2o on pt/cu(100) and pure pt(100), o + h+ + e(-) -> oh on pure pt (111) and ooh + h+ + e(-) -> h2o2 on pt/cu(111). compared with the energy barrier of the rate determining step on pure pt(111) (0.86 ev) and pt(100) (0.76 ev), the orr reaction activity is improved on pt/cu(111) and hindered on pt/cu(100), with the barriers of 0.40 and 0.85 ev, respectively. for the effects of electric potential, oh protonation is favorable thermodynamically at a broad electrode potential (from 0 to 1.23 v) on the pt/cu(111) surface, in agreement with the high durability of pt/cu observed in experiments. the working potentials of pt/cu(111) and pt/cu(100) are predicted to be 0.39 and 0.73 v, respectively.
收录类别	SCI
语种	英语
WOS记录号	WOS:000354952500034
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/64641]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Li,Kai,Li,Yang,Wang,Ying,et al. The oxygen reduction reaction on Pt(111) and Pt(100) surfaces substituted by subsurface Cu: a theoretical perspective[J]. journal of materials chemistry a,2015,3(21):11444-11452.
APA	Li,Kai.,Li,Yang.,Wang,Ying.,He,Feng.,Jiao,Menggai.,...&Wu,Zhijian.(2015).The oxygen reduction reaction on Pt(111) and Pt(100) surfaces substituted by subsurface Cu: a theoretical perspective.journal of materials chemistry a,3(21),11444-11452.
MLA	Li,Kai,et al."The oxygen reduction reaction on Pt(111) and Pt(100) surfaces substituted by subsurface Cu: a theoretical perspective".journal of materials chemistry a 3.21(2015):11444-11452.