Reversible hydrogen storage in Y<sub>2</sub>C MXene under the influence of functional groups (F, Cl, OH).
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ABSTRACT: The hydrogen storage potential of the bare MXenes Y2C and terminated Y2CT2, 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 H2-molecules on the Y2C-family was investigated within the projected density of states. Only bare Y2C and Y2C(OH)2 provided Kubas-type interactions. The calculated maximum capacity of H2 in bare Y2C can reached up to 5.041 wt%, whereas the reversible capacity of H2 was up to 2.036 wt%. In Y2C(OH)2, the maximum capacity of H2 storage is 3.477 wt% and the reversible c
SUBMITTER: Thanasarnsurapong T
PROVIDER: S-EPMC11499925 | biostudies-literature | 2024 Oct
REPOSITORIES: biostudies-literature
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