TY - JOUR
T1 - Li decorated 6,6,12-graphyne
T2 - A new star for hydrogen storage material
AU - Lu, Jinlian
AU - Guo, Yanhua
AU - Zhang, Yun
AU - Cao, Juexian
N1 - Publisher Copyright:
© 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
PY - 2014/10/13
Y1 - 2014/10/13
N2 - Based on ab initio calculations, we investigated the hydrogen storage capacity of Li decorated 6,6,12-graphyne (Li@GY). Due to the unique sp hybridization in GY, Li atoms can strongly bind to carbon atoms to avoid the formation of Li clusters on the surface of GY. It is found that the hydrogen storage capacity of Li@GY is high up to 19.3 wt% with the average adsorption energy of -0.230 eV which lying in the ideal adsorption energy range for practical application of hydrogen economy. The density of states and charge density difference demonstrated that the adsorption mechanism mainly depended on the electrostatic field produced by the Li ions on GY. Moreover, the formation of super hydrogen molecules induced by the electrostatic field around Li ions can further enhance the hydrogen absorption energy. Our results indicated that Li decorated 6,6,12-graphyne would be a potential material for hydrogen storage.
AB - Based on ab initio calculations, we investigated the hydrogen storage capacity of Li decorated 6,6,12-graphyne (Li@GY). Due to the unique sp hybridization in GY, Li atoms can strongly bind to carbon atoms to avoid the formation of Li clusters on the surface of GY. It is found that the hydrogen storage capacity of Li@GY is high up to 19.3 wt% with the average adsorption energy of -0.230 eV which lying in the ideal adsorption energy range for practical application of hydrogen economy. The density of states and charge density difference demonstrated that the adsorption mechanism mainly depended on the electrostatic field produced by the Li ions on GY. Moreover, the formation of super hydrogen molecules induced by the electrostatic field around Li ions can further enhance the hydrogen absorption energy. Our results indicated that Li decorated 6,6,12-graphyne would be a potential material for hydrogen storage.
KW - 6 6 12-Graphyne
KW - Hydrogen storage material
KW - ab initio calculations
UR - http://www.scopus.com/inward/record.url?scp=84920269516&partnerID=8YFLogxK
U2 - 10.1016/j.ijhydene.2014.08.066
DO - 10.1016/j.ijhydene.2014.08.066
M3 - 文章
AN - SCOPUS:84920269516
SN - 0360-3199
VL - 39
SP - 17112
EP - 17117
JO - International Journal of Hydrogen Energy
JF - International Journal of Hydrogen Energy
IS - 30
ER -
