First-principles study of ti-catalyzed hydrogen adsorption on LiB (001) surface

Weibin Zhang; Ailing Wu; Yiding Liu; Shaolin Zhang; Jianhong Gong; Lan Chang; Jian Li; Hui Zhang; Haifeng Liu; Kehua Li; Kai Huang; Woochul Yang

doi:10.1142/S021963361350065X

First-principles study of ti-catalyzed hydrogen adsorption on LiB (001) surface

Weibin Zhang
, Ailing Wu
, Yiding Liu
, Shaolin Zhang
, Jianhong Gong
, Lan Chang
, Jian Li
, Hui Zhang
, Haifeng Liu
, Kehua Li
, Kai Huang
, Woochul Yang

Department of Physics

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

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 E_ad 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.

Original language	English
Article number	1350065
Journal	Journal of Theoretical and Computational Chemistry
Volume	12
Issue number	7
DOIs	https://doi.org/10.1142/S021963361350065X
State	Published - Nov 2013

Keywords

Adsorption energy
Density functional theory
Electronic structure
Ti-doped

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title = "First-principles study of ti-catalyzed hydrogen adsorption on LiB (001) surface",

abstract = "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.",

keywords = "Adsorption energy, Density functional theory, Electronic structure, Ti-doped",

author = "Weibin Zhang and Ailing Wu and Yiding Liu and Shaolin Zhang and Jianhong Gong and Lan Chang and Jian Li and Hui Zhang and Haifeng Liu and Kehua Li and Kai Huang and Woochul Yang",

year = "2013",

month = nov,

doi = "10.1142/S021963361350065X",

language = "English",

volume = "12",

journal = "Journal of Theoretical and Computational Chemistry",

issn = "0219-6336",

publisher = "World Scientific",

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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 - https://www.scopus.com/pages/publications/84884744124

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 -

First-principles study of ti-catalyzed hydrogen adsorption on LiB (001) surface

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