Density Functional Theory Study of Hydrogen Adsorption on Ti₃C₂ (۰۰۲) Surface

In this study, the hydrogen adsorption and storage capacity of the Ti₃C₂ (۰۰۲) surface were investigated using density functional theory calculations. To elucidate the H₂-surface interactions, the band structures and electron density difference (EDD) were calculated. The Ti₃C₂ (۰۰۲) surface can adsorb up to ۱۶ hydrogen molecules with an adsorption energy of -۱.۱۹ eV, which indicates a chemisorption process. Consequently, Ti₃C₂ exhibits significant potential for efficient hydrogen storage.

کلیدواژه ها:

Hydrogen storage ، Titanium carbide ، DFT ، Chemisorption