Selective Adsorption of Hazardous Gases on C 12 B 8 Nanocages: A Density Functional Theory Investigation

ABSTRACT This study investigated the potential of a Be‐decorated C 12 B 8 nanocage as a selective and sensitive platform for hazardous gas sensing. Structural optimization identified the C–C bridge as the most favorable binding site for the Be atom, featuring a high binding energy of −3.02 eV. Subsequent adsorption studies involving CH 2 , NO 2 , NO, NH 3 , and H 2 Se revealed prominent electronic perturbations, as evidenced by high adsorption energy and substantial charge transfer, which collectively indicated strong adsorbate–substrate interactions. Weaker interactions with CH 4 , CO, and SO 2 emphasized the selective adsorption capability of the nanocage. First‐principles computations revealed a reduction in hardness and energy gap after the adsorption for reactive gases and confirmed ionic and intermediate bonding characteristics. Additionally, reduced density gradient and density of states analyses validated substantial charge transfer and electronic coupling for reactive gases. These findings establish Be‐decorated C 12 B 8 nanocages as efficient and selective sensors, demonstrating their promising applications in environmental monitoring and industrial safety.