A density functional theory study on 3d metal/graphene for the removal of CO from H-2 feed gas in hydrogen fuel cells

	A density functional theory study on 3d metal/graphene for the removal of CO from H-2 feed gas in hydrogen fuel cells
	Li,Kai; Li,Yang; Tang,Hao; Jiao,Menggai; Wang,Ying; Wu,Zhijian
刊名	rsc advances
	2015
卷号	5 期号:21 页码:16394-16399
关键词	INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD RUTHENIUM AD-ATOMS CARBON-MONOXIDE ANODE CATALYSTS DISSOCIATIVE CHEMISORPTION PREFERENTIAL OXIDATION METAL-SURFACES PT-6 CLUSTER
通讯作者	wang,y
英文摘要	metal/graphene has been used as a filter membrane exterior to the hydrogen fuel cell to prevent co poisoning. the removal of co from h-2 feed gas is important for efficient use of the anode catalyst and would increase the lifetime of the fuel cells. in this work, the adsorptions of co and h-2 on metal/ perfect-graphene (m/g(p)) and metal/defect-graphene (m/g(d)) (m = sc-zn) are investigated using density functional theory. our results indicated that the defect sites in graphene enhance the stability of metal on the graphene surface compared to perfect graphene. for gas molecule adsorption, however, co and h-2 adsorption is weaker on defective graphene compared with the perfect material, due to the more localized metal d electrons in the former case. for both defective and perfect graphene, fe/g(p(d)), co/g(p(d)) and ni/g(p(d)) are more effective in separating co from h-2 feed gas, particularly for perfect graphene. orbital analysis suggested that the d(yz) and/or d(xz) orbitals of metal atoms play a major role in co and h-2 adsorption.
收录类别	SCI
语种	英语
公开日期	2016-05-31
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/67821]
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,Tang,Hao,et al. A density functional theory study on 3d metal/graphene for the removal of CO from H-2 feed gas in hydrogen fuel cells[J]. rsc advances,2015,5(21):16394-16399.
APA	Li,Kai,Li,Yang,Tang,Hao,Jiao,Menggai,Wang,Ying,&Wu,Zhijian.(2015).A density functional theory study on 3d metal/graphene for the removal of CO from H-2 feed gas in hydrogen fuel cells.rsc advances,5(21),16394-16399.
MLA	Li,Kai,et al."A density functional theory study on 3d metal/graphene for the removal of CO from H-2 feed gas in hydrogen fuel cells".rsc advances 5.21(2015):16394-16399.