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学科主题: 物理化学
题名: Prominently Improved Hydrogen Purification and Dispersive Metal Binding for Hydrogen Storage by Substitutional Doping in Porous Graphene
作者: Lu, Ruifeng1;  Rao, Dewei1;  Lu, Zelin1;  Qian, Jinchao1;  Li, Feng1;  Wu, Haiping1;  Wang, Yaqi1;  Xiao, Chuanyun1;  Deng, Kaiming1;  Kan, Erjun1;  Deng, Weiqiao2
通讯作者: 陆瑞峰 ;  ErjunKan ;  邓伟侨
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2012-10-11
DOI: 10.1021/jp308195m
卷: 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
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.
关键词[WOS]: ORGANIC FRAMEWORKS ;  GRAPHITE STRUCTURE ;  DOPED GRAPHENE ;  ENERGY ;  MEMBRANES ;  DESIGN ;  DEPOSITION ;  SEPARATION ;  REDUCTION ;  CAPACITY
语种: 英语
WOS记录号: WOS:000309649000019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/117756
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.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:
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.
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