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《Journal of Synthetic Crystals》 2015-01
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First-principles Study on Hydrogen Storage Property of Calcium-decorated Graphene

AN Bo;School of Physics and Electronic Engineering,Weinan Normal University;  
Using DMol3 software package based on density function theory,the geometrical structure,electronic structure and hydrogen storage of the pure graphene and five different calcium-decorated graphitic structures were investigated. The results indicate that different adsorbing position of Ca atom has little effect on the geometrical structure of graphene. With the number of hydrogen molecule around Ca atom increases,the electron density of state at the Fermi level increases and the average adsorption energy decreases. One calcium atom decorating graphene can adsorb six hydrogen molecules steadily,and adsorption energy is 0. 635 e V,while hydrogen storage is about 2. 77wt%. The hydrogen adsorption energy of double calcium atom decorating graphene structure Ⅲ and Ⅳ are 0. 789 e V and 0. 733 e V respectively,and the hydrogen storage is 4. 95wt%.
【Fund】: 国家自然科学基金青年科学基金(11304230);; 渭南师范学院特色学科建设项目(14TSXK06)
【CateGory Index】: O469
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【Citations】
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1 YANG Ming1,2,WANG Shengping1,2,ZHANG Yunfeng1,2,HAN Bo1,2,WU Jinping1,2,CHENG Hansong1,2(1.Sustainable Energy Laboratory,China University of Geosciences,Wuhan 430074;2.Faculty of Materials Science and Chemical Engineering,China University of Geosciences,Wuhan 430074,China);Current Status and Future Prospects of Research on Hydrogen Storage Materials[J];Journal of the Chinese Ceramic Society;2011-07
【Co-citations】
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1 JIANG Zhao,XU Jie,FANG Tao(School of Energy and Power Engineering,Xi'an Jiaotong University,Xi'an 710049,Shanxi,China);Current situation and prospect for hydrogen storage technology with new organic liquid[J];Chemical Industry and Engineering Progress;2012-S1
2 DUAN Xian-ming,JIN Mei-hua(School of Management,Hangzhou Dianzi University,Hangzhou Zhejiang 310018,China);Technology Maturity Forecasting of Hydrogen Storage Industry Based on Support Vector Machine[J];Journal of Hangzhou Dianzi University(Social Sciences);2012-02
3 DONG Xiao-ping;LIU Sheng-long;YANG Li-ying;WANG Cui-biao;CHEN Jia-yi;ZHANG Yang-huan;College of Quality and Technical Supervision,Hebei University;Key Laboratory of Integrated Exploitation of Baiyun Obo Multi-Metal Resources,Inner Mongolia University of Science and Technology;;Effects of rapid quenching on structure and electrochemical performance of A_2B_7-type La_(0.8)Mg_(0.2)Ni_(3.5)Co_(0.2) alloy[J];Transactions of Materials and Heat Treatment;2014-04
4 LI HuiZhen;WANG PengYuan;CHEN XueNian;School of Chemistry and Chemical Engineering, Henan Normal University;;Ammonia borane:A high capacity chemical hydrogen storage material[J];Chinese Science Bulletin;2014-19
5 LIU Haidi,CAO Zhongqiu,ZHANG Ke,WANG Yan,LU Jie(College of Chemistry and Life Science,Shenyang Normal University,Shenyang 110034,China);Preparation and properties of hydrogen storage materials in LiBH_(4-x)F_x[J];Journal of Shenyang Normal University(Natural Science Edition);2013-02
6 HUANG Ming-yu,FENG Xiao-bao,LI Dan-tong,WEN Peng-peng,NI Hong-jun,DONG Rui-xue(School of Mechanical Engineering,Nantong University,Nantong 226019,China);Development status and prospect of onboard hydrogen storage technology[J];Modern Chemical Industry;2013-07
7 HE Yi-lun;YANG Bao-gang;LI Song-lin;JIANG Yuan-yuan;WANG Hang;State Key Lab of Powder Metallurgy,Central South University;;Preparation and dehydrogenation properties of Zn(BH_4)_2–LiNH_2 hydrogen storage material[J];Journal of Hunan University of Science & Technology(Natural Science Edition);2014-01
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1 ZHOU Limei1,2,FU Haiyan1,LI Qiang1,CHEN Hua1,LI Ruixiang1,LI Xianjun1 1Key Laboratory of Green Chemistry and Technology of the Ministry of Education,Institute of Homogeneous Catalysis,College of Chemistry,Sichuan University,Chengdu 610064,Sichuan,China 2Department of Chemistry and Chemical Engineering,China West Normal University,Nanchong 637002,Sichuan,China;Preparation of Highly Dispersed Ru/MMT Catalyst and Its Catalytic Activity for Quinoline Hydrogenation[J];Chinese Journal of Catalysis;2010-06
2 Zhang Yanghuan1,2,Li Baowei2,Ren Huiping2,Guo Shihai1,Qi Yan1,Wang Xinlin1 1 Central Iron and Steel Research Institute,Beijing 100081,China;2 Inner Mongolia University of Science and Technology,Baotou 014010,China;Hydrogen Storage Behaviours of Nanocrystalline and Amorphous Mg_(20-x)La_xNi_(10)(x=0-6) Hydrogen Storage Alloys[J];Rare Metal Materials and Engineering;2010-08
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