Volume 7 Issue 5
Oct.  2022
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Article Navigation >  Green Energy&Environment  > 2022  >  7(5): 1045-1052
Yu Cui, Mengyuan Li, Xiaoli Zhang, Sufan Wang, Yucheng Huang. Ga2OSe monolayer: A promising hydrogen evolution photocatalyst screened from two-dimensional gallium chalcogenides and the derived janus. Green Energy&Environment, 2022, 7(5): 1045-1052. doi: 10.1016/j.gee.2021.01.002
Citation: Yu Cui, Mengyuan Li, Xiaoli Zhang, Sufan Wang, Yucheng Huang. Ga2OSe monolayer: A promising hydrogen evolution photocatalyst screened from two-dimensional gallium chalcogenides and the derived janus. Green Energy&Environment, 2022, 7(5): 1045-1052. doi: 10.1016/j.gee.2021.01.002
shu

Ga2OSe monolayer: A promising hydrogen evolution photocatalyst screened from two-dimensional gallium chalcogenides and the derived janus

doi: 10.1016/j.gee.2021.01.002

  • College of Chemistry and Material Science, Key Laboratory of Electrochemical Clean Energy of Anhui Higher Education Institutes, The Key Laboratory of Functional Molecular Solids, Ministry of Education, Anhui Laboratory of Molecule-Based Materials, Anhui Normal University, Wuhu, 241000, China

Funds:

This work was supported by National Natural Science Foundation of China no. 21573002 (HY) and Natural Science Funds for Distinguished Young Scholar of Anhui Province (1908085J08). The numerical calculations in this paper have been done on the supercomputing system in the Supercomputing Center of University of Science and Technology of China.

  • Received date 04 September 2020, Accepted date 06 January 2021, RevRecd date 19 December 2020, Publish date 11 January 2021,
    Abstract
  • Using first-principles calculations, hydrogen evolution reaction (HER) activity on two-dimensional (2D) gallium chalcogenides monolayers GaX (X = O, S, Se, and Te) as well as the derived Janus monolayers Ga2XY (X≠Y, X/Y = O, S, Se, and Te) were systematically examined. It was found that Ga2OSe Janus monolayer with a 0.3% strain has the lowest ΔGH* of 0.19 eV (modified to -0.01 eV including the solvation effect) because (i) O is the most electronegative among X/Y atoms, (ii) the Ga2OSe monolayer has a larger lattice parameter with respect to GaO monolayer, and (iii) the built-in electric field is enhanced after H adsorption. The enhanced H adsorption with the lattice stretching is a result of the weaker Ga–O bond strength before H adsorption and the reduced electron fillings of anti-bonding molecular orbital formed by H 1s and O 2p orbitals after H adsorption. The O-pz band center can be served as a descriptor to describe the HER activity trend for these p-block materials. Moreover, Ga2OSe monolayer has appropriate band alignment, distinguished optical absorption coefficient (105 cm-1), low exciton binding energy (0.71 eV), and the spontaneous HER process, indicating that it is a highly potential candidate for near-infrared photocatalyst for hydrogen production. Our research provides a novel paradigm that forming Janus structure can effectively tune the HER activity, which would guide the searching for excellent HER photocatalysts for clean hydrogen production.

     

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