DFT Study of Hydrogen Storage by Spillover on Graphene with Boron Substitution
文献类型：期刊论文
| 作者 | Wu, Hong-Yu2,3; Fan, Xiaofeng3; Kuo, Jer-Lai1; Deng, Wei-Qiao2 |
| 刊名 | journal of physical chemistry c
 |
| 出版日期 | 2011-05-12 |
| 卷号 | 115期号:18页码:9241-9249 |
| ISSN号 | 1932-7447 |
| 产权排序 | 1,1 |
| 通讯作者 | 郭哲来 ; 邓伟侨 |
| 中文摘要 | dft study of hydrogen storage by spillover on graphene with boron substitution |
| 英文摘要 | the hydrogen spillover mechanism on b-doped graphene was explicitly investigated by first-principles calculations. by the incorporation of boron into graphene, our theoretical investigation shows that b doping can substantially enhance the adsorption strength for both h atoms and the metal cluster on the substrate. the firmly bound catalytic metal on b-doped graphene can effectively dissociate h-2 molecules into h atoms, and the h atom is more likely to migrate from the bridge site of the h-saturated metal to the supporting graphene sheet. further investigation on the bc3 sheet gives sufficiently low activation barriers for both h migration and diffusion processes; thus, more h atoms are expected to adsorb on bc3 substrate via h spillover under ambient conditions compared with the undoped graphene case. our result is in good agreement with recent experimental findings that microporous carbon has an enhanced hydrogen uptake via boron substitution, implying that b doping with spillover is an effective approach in the modification of graphitic surface for hydrogen storage applications. |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, physical ; nanoscience & nanotechnology ; materials science, multidisciplinary |
| 研究领域[WOS] | chemistry ; science & technology - other topics ; materials science |
| 关键词[WOS] | metal-organic frameworks ; carbon materials ; doped graphite ; adsorption ; molecules ; polymers ; catalyst ; bc3 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000290127200049 |
| 公开日期 | 2012-07-09 |
| 源URL | [http://159.226.238.44/handle/321008/115255]  |
| 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.Acad Sinica, Inst Atom & Mol Sci, Taipei 106, Taiwan 2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 3.Nanyang Technol Univ, Sch Phys & Math Sci, Div Phys & Appl Phys, Singapore 637371, Singapore |
| 推荐引用方式 GB/T 7714 | Wu, Hong-Yu,Fan, Xiaofeng,Kuo, Jer-Lai,et al. DFT Study of Hydrogen Storage by Spillover on Graphene with Boron Substitution[J]. journal of physical chemistry c,2011,115(18):9241-9249. |
| APA | Wu, Hong-Yu,Fan, Xiaofeng,Kuo, Jer-Lai,&Deng, Wei-Qiao.(2011).DFT Study of Hydrogen Storage by Spillover on Graphene with Boron Substitution.journal of physical chemistry c,115(18),9241-9249. |
| MLA | Wu, Hong-Yu,et al."DFT Study of Hydrogen Storage by Spillover on Graphene with Boron Substitution".journal of physical chemistry c 115.18(2011):9241-9249. |
入库方式： OAI收割
来源：大连化学物理研究所
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