Das, Pritam Thekkepat, Krishnamohan Lee, Young-Su Lee, Seung-Cheol Bhattacharjee, Satadeep 2024-01-19T10:04:17Z 2024-01-19T10:04:17Z 2023-02-23 2023-02 1463-9076 https://pubs.kist.re.kr/handle/201004/114042 Finding a suitable material for hydrogen storage under ambient atmospheric conditions is challenging for material scientists and chemists. In this work, using a first principles based cluster expansion approach, the hydrogen storage capacity of the Ti(2)AC (A = Al, Ti, Cr, Mn, Fe, Co, Ni, Cu, and Zn) MAX phase and its alloys was studied. We found that hydrogen is energetically stable in Ti-A layers in which the tetrahedral site consisting of one A atom and three Ti atoms is energetically more favorable for hydrogen adsorption than other sites in the Ti-A layer. Ti2CuC has the highest hydrogen adsorption energy than other Ti(2)AC phases. We find that the 83.33% Cu doped Ti2AlxCu1-xC alloy structure is both energetically and dynamically stable and can store 3.66 wt% hydrogen under ambient atmospheric conditions, which is higher than that stored by both Ti2AlC and Ti2CuC phases. These findings indicate that the hydrogen capacity of the MAX phase can be significantly improved by doping an appropriate atom species. English Royal Society of Chemistry Computational design of novel MAX phase alloys as potential hydrogen storage media combining first principles and cluster expansion methods Article 10.1039/d2cp05587b 1 Physical Chemistry Chemical Physics, v.25, no.6, pp.5203 - 5210 Physical Chemistry Chemical Physics 25 6 5203 5210 N scie scopus 000922044400001 2-s2.0-85147570576 Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics Article TOTAL-ENERGY CALCULATIONS MXENE CARBIDE