TY - JOUR
T1 - A comparative study of the reversible hydrogen storage behavior in several metal decorated graphyne
AU - Guo, Yanhua
AU - Lan, Xuexin
AU - Cao, Juexian
AU - Xu, Bo
AU - Xia, Yidong
AU - Yin, Jiang
AU - Liu, Zhiguo
PY - 2013/4/1
Y1 - 2013/4/1
N2 - In virtue of the first-principle calculations, the hydrogen storage behavior in several metal decorated graphyne was investigated. It is found that the hydrogen storage capacity can be as large as 18.6, 10.5, 9.9 and 9.5 wt% with average adsorption energy of about -0.27, -0.36, -0.76 and -0.70 eV/H 2 for Li, Ca, Sc, Ti decorated graphyne, respectively. The results suggest potential candidates for hydrogen storage at ambient condition. The adsorption mechanism for H2 on metal coated graphyne was mainly attributed to the polarization induced by electrostatic field of metal atoms on graphyne and the hybridization between the metal atoms and hydrogen molecules. Furthermore, the formation of super-molecules of hydrogen can enhance the adsorption energy.
AB - In virtue of the first-principle calculations, the hydrogen storage behavior in several metal decorated graphyne was investigated. It is found that the hydrogen storage capacity can be as large as 18.6, 10.5, 9.9 and 9.5 wt% with average adsorption energy of about -0.27, -0.36, -0.76 and -0.70 eV/H 2 for Li, Ca, Sc, Ti decorated graphyne, respectively. The results suggest potential candidates for hydrogen storage at ambient condition. The adsorption mechanism for H2 on metal coated graphyne was mainly attributed to the polarization induced by electrostatic field of metal atoms on graphyne and the hybridization between the metal atoms and hydrogen molecules. Furthermore, the formation of super-molecules of hydrogen can enhance the adsorption energy.
KW - Adsorption energy
KW - Binding mechanism
KW - Graphyne
KW - Hydrogen storage
UR - http://www.scopus.com/inward/record.url?scp=84875213273&partnerID=8YFLogxK
U2 - 10.1016/j.ijhydene.2013.01.064
DO - 10.1016/j.ijhydene.2013.01.064
M3 - 文章
AN - SCOPUS:84875213273
SN - 0360-3199
VL - 38
SP - 3987
EP - 3993
JO - International Journal of Hydrogen Energy
JF - International Journal of Hydrogen Energy
IS - 10
ER -
