DICP OpenIR
Subject Area物理化学
Prominently Improved Hydrogen Purification and Dispersive Metal Binding for Hydrogen Storage by Substitutional Doping in Porous Graphene
Lu, Ruifeng1; Rao, Dewei1; Lu, Zelin1; Qian, Jinchao1; Li, Feng1; Wu, Haiping1; Wang, Yaqi1; Xiao, Chuanyun1; Deng, Kaiming1; Kan, Erjun1; Deng, Weiqiao2; Lu RF(陆瑞峰); ErjunKan; Deng WQ(邓伟侨)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2012-10-11
ISSN1932-7447
DOI10.1021/jp308195m
Volume116Issue:40Pages:21291-21296
Indexed BySCI
SubtypeArticle
Department11
Funding Project11T4
Contribution Rank2,11
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordORGANIC FRAMEWORKS ; GRAPHITE STRUCTURE ; DOPED GRAPHENE ; ENERGY ; MEMBRANES ; DESIGN ; DEPOSITION ; SEPARATION ; REDUCTION ; CAPACITY
AbstractBy density functional theory calculations, we demonstrate that the high selectivity for H-2 permeability relative to CH4, CO, and CO2 could be fine adjusted by B or N doping in porous graphene (PG), which is very useful for separation of H-2 from the mixed gases. Also, the atomically dispersed Li and Ca bindings to the polyphenylene structure are significantly enhanced by B doping. The average binding energies for fully adsorbed Li and Ca atoms on 2B-PG of 1.62 and 1.75 eV are greatly larger than 0.68 and 1.05 eV for pure PG, respectively. It is beneficial to experimental metal decoration since these values exceed the cohesive energies per atom of bulk Li and Ca. Grand canonical Monte Carlo simulations show that the high H-2 storage capacities with 6.4 wt % for Li-decorated 2B-PG and 6.8 wt % for Ca-decorated 2B-PG can be obtained at 298 K and 100 bar. Thus, PG through successful controlled synthesis and available doping technology will be expected to achieve the coming hydrogen economy.
Language英语
WOS IDWOS:000309649000019
Citation statistics
Cited Times:48[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/117756
Collection中国科学院大连化学物理研究所
Corresponding AuthorLu RF(陆瑞峰); ErjunKan; Deng WQ(邓伟侨)
Affiliation1.Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Lu, Ruifeng,Rao, Dewei,Lu, Zelin,et al. Prominently Improved Hydrogen Purification and Dispersive Metal Binding for Hydrogen Storage by Substitutional Doping in Porous Graphene[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2012,116(40):21291-21296.
APA Lu, Ruifeng.,Rao, Dewei.,Lu, Zelin.,Qian, Jinchao.,Li, Feng.,...&邓伟侨.(2012).Prominently Improved Hydrogen Purification and Dispersive Metal Binding for Hydrogen Storage by Substitutional Doping in Porous Graphene.JOURNAL OF PHYSICAL CHEMISTRY C,116(40),21291-21296.
MLA Lu, Ruifeng,et al."Prominently Improved Hydrogen Purification and Dispersive Metal Binding for Hydrogen Storage by Substitutional Doping in Porous Graphene".JOURNAL OF PHYSICAL CHEMISTRY C 116.40(2012):21291-21296.
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