DFT Study of Hydrogen Storage by Spillover on Graphene with Boron Substitution
The hydrogen spillover mechanism on B-doped graphene was explicitly investigated by first-principles calculations.By the incorporation of boron into graphene,our theoretical investigation shows that B doping can substantially enhance the adsorption strength for both H atoms and the metal duster on the substrate.The firmly bound catalytic metal on B-doped graphene can effectively dissociate H2 molecules into H atoms,and the H atom is more likely to migrate from the bridge site of the H-saturated metal to the supporting graphene sheet.Further investigation on the BC3 sheet gives sufficiently low activation barriers for both H migration and diflusion processes; thus,more H atoms are expected to adsorb on BC3 substratc via H spillovcr under ambient conditions compared with the undoped graphene case.Our result is in good agreement with recent experimental findings that microporous carbon has an enhanced hydrogen uptake via boron substitution,implying that B doping with spillover is an effective approach in the modification of graphitic surface for hydrogen storage applications.
Hong-Yu Wu Xiaofeng Fan Jer-Lai Kuo Wei-Qiao Deng
Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, P.R.China;Division Division of Physics and Applied Physics, School of Physical and Mathematical Sciences, Nanyang Techn Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106, Taiwan Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, P.R.China
国际会议
南京
英文
762-770
2012-05-13（万方平台首次上网日期，不代表论文的发表时间）