Sensing and removal via adsorption of AC, BCT, and EBCT irritant substances on pristine and 3d transition metal-doped B36 borophene nanosheets: A comparative DFT analysis

A DFT analysis systematically investigated the sensing and removal via adsorption of AC, BCT, and EBCT irritant substances on pristine and 3d transition metal-doped B36 borophene nanosheets. Adsorption mechanisms were elucidated based on adsorption energies, density of states, and charge density difference. On pristine B36, adsorption is exothermic and energetically favorable. At the convex side, EBCT has the strongest adsorption affinity, dominated primarily by van der Waals forces. Introducing 3d transition metal (Sc-Zn) doping into B36 significantly enhances adsorption capacity, converting weak interactions into chemisorption characterized by the formation of new O-M bonds. Co- and Cu-doped systems show a pronounced HOMO–LUMO gap decrease upon adsorption of AC, BCT, and EBCT, with B36@Cu exhibiting the largest reduction, indicative of enhanced electrical conductivity and charge carrier mobility for the remarkable ability to detect and eliminate hazardous substances.