Reversible hydrogen storage in Y2C MXene under the influence of functional groups (F, Cl, OH)
Thanasee Thanasarnsurapong, Suchanuch Sringamprom, Weekit Sirisaksoontorn, Sirichok Jungthawan, Thanayut Kaewmaraya, Adisak Boonchun
Abstract
The hydrogen storage potential of the bare MXenes Y 2 C and terminated Y 2 CT 2 , 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 2 -molecules on the Y 2 C-family was investigated within the projected density of states. Only bare Y 2 C and Y 2 C(OH) 2 provided Kubas-type interactions. The calculated maximum capacity of H 2 in bare Y 2 C can reached up to 5.041 wt%, whereas the reversible capacity of H 2 was up to 2.036 wt%. In Y 2 C(OH) 2 , the maximum capacity of H 2 storage is 3.477 wt% and the reversible capacity was 1.769 wt%. This indicated that Y 2 C and Y 2 C(OH) 2 are practical candidates for hydrogen storage applications.