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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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