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学科主题物理化学
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)
刊名JOURNAL OF PHYSICAL CHEMISTRY C
2012-10-11
ISSN1932-7447
DOI10.1021/jp308195m
116期:40页:21291-21296
收录类别SCI
文章类型Article
部门归属11
项目归属11T4
产权排名2,11
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]ORGANIC FRAMEWORKS ; GRAPHITE STRUCTURE ; DOPED GRAPHENE ; ENERGY ; MEMBRANES ; DESIGN ; DEPOSITION ; SEPARATION ; REDUCTION ; CAPACITY
英文摘要By 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.
语种英语
WOS记录号WOS:000309649000019
引用统计
被引频次:45[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/321008/117756
专题中国科学院大连化学物理研究所
通讯作者Lu RF(陆瑞峰); ErjunKan; Deng WQ(邓伟侨)
作者单位1.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
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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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