Alkali‐Functionalized C ₃₆ , B ₁₂ C ₁₂ N ₁₂ , and B ₁₂ C ₁₂ P ₁₂ Nanocages for Industrial Gases (H ₂ , H ₂ S, CH ₄ , CO _2, and NH

This study presents a computational analysis of C 36 , B 12 C 12 N 12 , and B 12 C 12 P 12 nanocages with alkali‐metal (Li/Na) functionalization for the industrial gas (H 2 , H 2 S, CH 4 , CO 2 , and NH 3 ) adsorption. Codoping of boron and nitrogen (phosphorus) is found to slightly modify the structure of C 36 nanocage. The negligible structural changes observed in Li/Na‐functionalized nanocages upon gas adsorption indicate weak interactions, leading to a physisorption type. The fact is also supported by topological analysis, electron localization function, partial density of states, and electrostatic potential plots. The adsorption energy varies from 0.15 eV to 1.33 eV for different gases, with a minimum for H 2 and a maximum for NH 3 gas molecule. This energy range is reported to be favorable for practical gas adsorption. The adsorption energies of the investigated gases fall in a range that implies the process to be a Niu–Rao–Jena‐type of physisorptive interaction induced by charge polarization state at the adsorbate molecules.