二维TiC 层表面H2的化学吸附与物理吸附

doi:10.3866/PKU.WHXB201408192

Abstract

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

YANG Jian-Hui, JI Jia-Lin, LI Lin, WEI Shi-Hao. Hydrogen Chemisorption and Physisorption on the Two-Dimensional TiC Sheet Surface[J]. Acta Phys. -Chim. Sin. 2014, 30(10), 1821-1826. doi: 10.3866/PKU.WHXB201408192

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

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