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Updated: Jun 9, 2025

Surface Functionalization of Metal-Organic Frameworks for Improved Moisture Resistance
Published on: September 5, 2018
Reversible hydrogen storage in Y2C MXene under the influence of functional groups (F, Cl, OH)
Thanasee Thanasarnsurapong1, Suchanuch Sringamprom1, Weekit Sirisaksoontorn2
1Department of Physics, Faculty of Science, Kasetsart University, Chatuchak, Bangkok, 10900, Thailand.
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 capacity was 1.769 wt%. This indicated that Y2C and Y2C(OH)2 are practical candidates for hydrogen storage applications.
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