Acta Phys. -Chim. Sin. ›› 2014, Vol. 30 ›› Issue (10): 1821-1826.doi: 10.3866/PKU.WHXB201408192

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Hydrogen Chemisorption and Physisorption on the Two-Dimensional TiC Sheet Surface

YANG Jian-Hui1, JI Jia-Lin2, LI Lin1, WEI Shi-Hao3   

  1. 1. College of Teacher Education, Quzhou University, Quzhou 324000, Zhejiang Province, P. R. China;
    2. College of Chemical and Material Engineering, Quzhou University, Quzhou 324000, Zhejiang Province, P. R. China;
    3. Department of Microelectronic Science and Engineering, Faculty of Science, Ningbo University, Ningbo 315211, Zhejiang Province, P. R. China
  • Received:2014-05-26 Revised:2014-08-15 Published:2014-09-30
  • Contact: YANG Jian-Hui E-mail:jianhuiyoung@gmail.com
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (11347138) and Talent Training Funds of Quzhou University, China (BSYJ201311).

Abstract:

The TiC monolayer sheet, a new two-dimensional structure, is proposed as a promising hydrogen storage material because of its high specific surface area and the large number of exposed Ti ions on the surface. First principles calculations showed that both chemisorption and physisorption of H2 can take place on the TiC sheet surface, with adsorption energies of 0.36 and 0.09 eV per H2, respectively. For 1 and 1/4 monolayer (ML) coverages, the dissociation barriers of H2 on the TiC sheet surface were calculated to be 1.12 and 0.33 eV, respectively. Thus, as well as physisorption and chemisorption, there were dissociated H atoms on the TiC sheet surface. The maximum H2 storage capacity was calculated to be up to 7.69% (mass fraction). The capacities were 1.54%, 3.07%, and 3.07% for dissociated H atoms, and chemisorption and physisorption of H2, respectively. Considering only Kubas adsorption, the hydrogen storage capacity was 3.07%. The adsorption energy for H2 chemisorption on the TiC sheet surface only slightly changed at different coverages, which benefits the storage and release of H2.

Key words: Hydrogen storage, First principles, Transition metal compound, Two-dimensional material, Carbide

MSC2000: 

  • O647