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学科主题: 物理化学
题名: DFT Study of Hydrogen Storage by Spillover on Graphene with Boron Substitution
作者: Wu, Hong-Yu2, 3;  Fan, Xiaofeng3;  Kuo, Jer-Lai1;  Deng, Wei-Qiao2
通讯作者: 郭哲来 ;  邓伟侨
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2011-05-12
DOI: 10.1021/jp200038b
卷: 115, 期:18, 页:9241-9249
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 11T4
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
摘要: DFT Study of Hydrogen Storage by Spillover on Graphene with Boron Substitution
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
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.
关键词[WOS]: METAL-ORGANIC FRAMEWORKS ;  CARBON MATERIALS ;  DOPED GRAPHITE ;  ADSORPTION ;  MOLECULES ;  POLYMERS ;  CATALYST ;  BC3
语种: 英语
WOS记录号: WOS:000290127200049
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/115255
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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