Substrate‐Adatom Interface Engineering of Transition Metal Decorated Boron‐Doped Graphene Sheet for Enhanced Adsorption of Xe and Kr – A Systematic Ab initio Study

Efficient adsorption and segregation of Xe & Kr gases is high importance in commercial as well nuclear industries. Systematic ab initio calculations reveal that transition metal (TM) decorated boron doped graphene (BDG-TM) sheet can act an efficient substrate for adsorptive capture (adatoms). Substantial enhancement the energy (E_ads) obtained on BDG-TM substrates it varies BDG-Cu > BDG-Ni BDG-Fe BDG-Zn. The improvement approximately four times pristine BDG twice conventional metallic substrates. Badar charge analysis density difference maps envisage that, TM decoration alters distribution at substrate-adatom interface, which turn brings a considerable change polarization adatom, leads to significant E_ads. adatoms interlinked with transfer process has been gauged by computing their effective charges upon adsorption; follows same sequence E_ads hence corroborated each other. Later, partial states shows splitting strong hybridization Xe-p TM-d orbitals near Fermi level Fe, Ni Cu systems, unveils adsorption. Further, effect clustering dispersion atoms are analyzed using first principle based genetic algorithm, reveals deteriorate Kr. Thus experimental realization, uniformly dispersed fine particles proposed substrate.