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学科主题物理化学
DFT Study of Hydrogen Storage by Spillover on Graphene with Boron Substitution
Wu, Hong-Yu2,3; Fan, Xiaofeng3; Kuo, Jer-Lai1; Deng, Wei-Qiao2; Guo ZL(郭哲来); Deng WQ(邓伟侨)
刊名JOURNAL OF PHYSICAL CHEMISTRY C
2011-05-12
ISSN1932-7447
DOI10.1021/jp200038b
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
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
英文摘要DFT Study of Hydrogen Storage by Spillover on Graphene with Boron Substitution; 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.
语种英语
WOS记录号WOS:000290127200049
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被引频次:61[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/115255
专题中国科学院大连化学物理研究所
通讯作者Guo ZL(郭哲来); Deng WQ(邓伟侨)
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
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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,郭哲来,&邓伟侨.(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.
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