study of b12n12 and alb11n12 fullerene as h2s absorbent and sensor by computational method

the absorption of the h₂s on the small boron nitride fullerene (b₁₂n₁₂) and its al-inserted analog was theoretically analyzed by density functional theory. the structural stability was based on the minimum energy and non-complex vibrational frequencies. different sites and orientations of h₂s, using the monomer unit, were considered. compared with the weak physisorption on the pristine b₁₂n₁₂, the h₂s molecule presents strong physisorption on both al-inserted fullerene, as indicated by the calculated geometrical structures and electronic properties for these systems. it is suggested that the al-inserted b₁₂n₁₂ presents high sensitivity to h₂s. based on calculated results, the al-inserted b₁₂n₁₂ is expected to be a potential novel sensor for detecting the presence of h₂s.