A density functional theory study on 3d metal/graphene for the removal of CO from H-2 feed gas in hydrogen fuel cells
文献类型：期刊论文
| 作者 | Li,Kai; Li,Yang; Tang,Hao; Jiao,Menggai; Wang,Ying; Wu,Zhijian |
| 刊名 | rsc advances
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：长春应用化学研究所
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