TY - JOUR
T1 - First-principles study of ti-catalyzed hydrogen adsorption on LiB (001) surface
AU - Zhang, Weibin
AU - Wu, Ailing
AU - Liu, Yiding
AU - Zhang, Shaolin
AU - Gong, Jianhong
AU - Chang, Lan
AU - Li, Jian
AU - Zhang, Hui
AU - Liu, Haifeng
AU - Li, Kehua
AU - Huang, Kai
AU - Yang, Woochul
PY - 2013/11
Y1 - 2013/11
N2 - Ti-doped LiB (001) is a promising material for hydrogen storage. The adsorption of H2 is greatly enhanced by doping Ti into LiB (001), change the electronic structures of the surface Li, B atoms. After H2 is adsorbed on the surface, the Ead of the (H2) n@Ti/LiB (001) system is considered. It is around -0.22 eV/H 2 to -0.31 eV/H2, which is close to the target specified by U.S. Department of Energy. The nature of the bonding between Ti and H 2 is due to the H 1s, Ti 4s and B 2s orbital hybridization. In addition, Ti 3d orbital is hybridized strongly with B-2p orbital, resulting in more stable Ti/LiB (001) system. These results are verified by the electron density distribution intuitively. It is found that the system can adsorb up to four H2 at ambient temperature and pressure. Therefore, the Ti-doped LiB (001) would be a promising hydrogen storage material. Such optimal molecular hydrogen adsorption system makes H2 adsorption feasible at ambient conditions, which is critical for practical applications.
AB - Ti-doped LiB (001) is a promising material for hydrogen storage. The adsorption of H2 is greatly enhanced by doping Ti into LiB (001), change the electronic structures of the surface Li, B atoms. After H2 is adsorbed on the surface, the Ead of the (H2) n@Ti/LiB (001) system is considered. It is around -0.22 eV/H 2 to -0.31 eV/H2, which is close to the target specified by U.S. Department of Energy. The nature of the bonding between Ti and H 2 is due to the H 1s, Ti 4s and B 2s orbital hybridization. In addition, Ti 3d orbital is hybridized strongly with B-2p orbital, resulting in more stable Ti/LiB (001) system. These results are verified by the electron density distribution intuitively. It is found that the system can adsorb up to four H2 at ambient temperature and pressure. Therefore, the Ti-doped LiB (001) would be a promising hydrogen storage material. Such optimal molecular hydrogen adsorption system makes H2 adsorption feasible at ambient conditions, which is critical for practical applications.
KW - Adsorption energy
KW - Density functional theory
KW - Electronic structure
KW - Ti-doped
UR - http://www.scopus.com/inward/record.url?scp=84884744124&partnerID=8YFLogxK
U2 - 10.1142/S021963361350065X
DO - 10.1142/S021963361350065X
M3 - Article
AN - SCOPUS:84884744124
SN - 0219-6336
VL - 12
JO - Journal of Theoretical and Computational Chemistry
JF - Journal of Theoretical and Computational Chemistry
IS - 7
M1 - 1350065
ER -