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Reversible hydrogen storage in YC MXene under the influence of functional groups (F, Cl, OH)

Scientific Reports, ISSN: 2045-2322, Vol: 14, Issue: 1, Page: 24971
2024
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Article Description

The hydrogen storage potential of the bare MXenes YC and terminated YCT, where T is O, OH, or F, were studied using density functional theory (DFT). Hydrogen adsorption and desorption behaviors are simulated by ab initio molecular dynamic simulations. The interaction of the H-molecules on the YC-family was investigated within the projected density of states. Only bare YC and YC(OH) provided Kubas-type interactions. The calculated maximum capacity of H in bare YC can reached up to 5.041 wt%, whereas the reversible capacity of H was up to 2.036 wt%. In YC(OH), the maximum capacity of H storage is 3.477 wt% and the reversible capacity was 1.769 wt%. This indicated that YC and YC(OH) are practical candidates for hydrogen storage applications.

Bibliographic Details

Thanasarnsurapong, Thanasee; Sringamprom, Suchanuch; Sirisaksoontorn, Weekit; Jungthawan, Sirichok; Kaewmaraya, Thanayut; Boonchun, Adisak

Springer Science and Business Media LLC

Multidisciplinary

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