TY - JOUR
T1 - Hydrogen adsorption on Be, Mg, Ca and Sr doped graphenes
T2 - The role of the dopant in the IIA main group
AU - Luo, Huijuan
AU - Li, Hejun
AU - Fu, Qiangang
N1 - Publisher Copyright:
© 2016 Elsevier B.V.
PY - 2017
Y1 - 2017
N2 - Hydrogen (H2) adsorption on the IIA elements doped double-vacancy graphenes (BeG, MgG, CaG and SrG) was studied by using dispersion-corrected density functional theory calculations. Through investigation of different numbers of hydrogen dockings from two directions, it is found that 1H2/BeG, 1H2/MgG, 8H2/CaG and 8H2/SrG are the most stable adsorption configurations for Be, Mg, Ca and Sr doped graphenes, respectively. Atomic radius, electronegativity and ionization potential of the IIA dopant contribute to the dominating adsorption mechanism under specific H2concentration. The study would facilitate exploration of high performance graphene-related supports for hydrogen storage.
AB - Hydrogen (H2) adsorption on the IIA elements doped double-vacancy graphenes (BeG, MgG, CaG and SrG) was studied by using dispersion-corrected density functional theory calculations. Through investigation of different numbers of hydrogen dockings from two directions, it is found that 1H2/BeG, 1H2/MgG, 8H2/CaG and 8H2/SrG are the most stable adsorption configurations for Be, Mg, Ca and Sr doped graphenes, respectively. Atomic radius, electronegativity and ionization potential of the IIA dopant contribute to the dominating adsorption mechanism under specific H2concentration. The study would facilitate exploration of high performance graphene-related supports for hydrogen storage.
UR - http://www.scopus.com/inward/record.url?scp=85007504264&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2016.12.058
DO - 10.1016/j.cplett.2016.12.058
M3 - 文章
AN - SCOPUS:85007504264
SN - 0009-2614
VL - 669
SP - 238
EP - 244
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -