First-Principles Study on Hydrogen Storage Performance of Li- and Ca-Decorated VO2 Monolayer

Abstract

Abstract: The exploitation of new hydrogen storage materials with high-capacity and reversible performance could play a very important role in the large-scale utilization of hydrogen as an energy source. The hydrogen storage performances of Li and Ca atoms decorated as well as Li/Ca co-decorated VO₂ monolayer system were comprehensively investigated based on first-principles calculations. The metal atoms are stably adsorbed on the surface of the VO₂ monolayer without forming metal clusters. Three and six hydrogen molecules can be absorbed by a Li atom and Ca atom, respectively, and its average adsorption energy is larger than 0.20 eV/H₂. Charge density differences and density of states of H₂ adsorbed systems were analyzed, and the results reveal that both the polarization mechanism and orbital hybridization are responsible for the adsorption of hydrogen molecules. The hydrogen storage capacity of the Li-decorated system increases with the increase of Li coverage, while that of Ca-decorated system is high only in lower Ca coverage. Moreover, Li/Ca co-decoration can effectively increase the hydrogen storage capacity of the system, its hydrogen storage mass density is 5.00% (mass fraction). Finally, the influence of temperature and pressure on the stability of hydrogen adsorption system is studied.

Key words: VO₂ monolayer, hydrogen storage, first-principle calculation, lithium atom, calcium atom, decoration

CLC Number:

O469

HOU Yinyin, MA Liangcai. First-Principles Study on Hydrogen Storage Performance of Li- and Ca-Decorated VO₂ Monolayer[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(11): 2014-2023.

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First-Principles Study on Hydrogen Storage Performance of Li- and Ca-Decorated VO₂ Monolayer

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