Hydrogen dissociation in Li-decorated borophene and borophene hydride: An ab-initio study

Lithium (Li) dopants have garnered attention as a means to enhance hydrogen (H 2 ) binding energies and capacities in 2D boron-based materials. However, it is unclear if how these affect H dissociation chemisorption. Using density functional theory (DFT) nudged elastic band (NEB) calculations, reaction pathways for on borophene-hydride striped-borophene are investigated the presence of Li dopants. Our results indicate that tuning Li-loading can increase reversibility rate dehydrogenation both striped borophene. In particular, Li-doped borophene-hydride, heat release reduced by more than 85% compared pristine structure (1.97 eV/H ). signify Li-doping considerably change chemisorption properties lead promising materials storage. • Li-dopants assist striped-borophene. The endothermicity Li-dopants. reduce energy barriers 30%. A reversible found decorated borophene-hydride.