DICP OpenIR
Subject Area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)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2011-05-12
ISSN1932-7447
DOI10.1021/jp200038b
Volume115Issue:18Pages:9241-9249
Indexed BySCI
SubtypeArticle
Department11
Funding Project11T4
Contribution Rank1,1
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordMETAL-ORGANIC FRAMEWORKS ; CARBON MATERIALS ; DOPED GRAPHITE ; ADSORPTION ; MOLECULES ; POLYMERS ; CATALYST ; BC3
AbstractDFT 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.
Language英语
WOS IDWOS:000290127200049
Citation statistics
Cited Times:63[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/115255
Collection中国科学院大连化学物理研究所
Corresponding AuthorGuo ZL(郭哲来); Deng WQ(邓伟侨)
Affiliation1.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
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,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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