Title :
Hydrogen adsorption on Li metal in boron substituted graphene: ab initio approach
Author :
Park, Hong-Lae ; Chung, Yong-Chae
Author_Institution :
Dept. of Mater. Sci. & Eng., Hanyang Univ., Seoul, South Korea
Abstract :
The characteristics of hydrogen adsorption on Li metal atoms dispersed on graphene with boron substitution were investigated for Li clustering, hydrogen bonding characteristics and open metal states of Li adatom by using density functional theory calculations. It is found that Li atoms are well dispersed on boron substituted graphene and can form the (2 × 2) pattern because clustering of Li atoms is hindered by repulsive Coulomb interaction between Li atoms. One Li adatom dispersed on the double side of graphene can absorb up to 8 hydrogen molecules corresponding to 13.2% hydrogen storage capacity. In addition, adsorption behaviors of non-hydrogen atoms such as C, B, and O2 are calculated to find whether Li atom can be remained as open metal state in boron substituted graphene.
Keywords :
ab initio calculations; adsorption; atomic clusters; density functional theory; disperse systems; graphene; hydrogen; hydrogen bonds; hydrogen storage; lithium compounds; metal clusters; molecular configurations; oxygen; B; C; H; Li-C:B; O2; ab initio approach; boron substituted graphene; density functional theory calculations; dispersed system; hydrogen adsorption; hydrogen bonding; hydrogen molecules; hydrogen storage capacity; lithium adatom; lithium clustering; metal atoms; metal state; nonhydrogen atoms; repulsive Coulomb interaction; Bonding; Boron; Computational modeling; Density functional theory; Hydrogen storage; Linear discriminant analysis; Material storage; Materials science and technology; Organic materials; Sheet materials;
Conference_Titel :
Nanoelectronics Conference (INEC), 2010 3rd International
Conference_Location :
Hong Kong
Print_ISBN :
978-1-4244-3543-2
Electronic_ISBN :
978-1-4244-3544-9
DOI :
10.1109/INEC.2010.5425125
