Computational Investigation of B۶ Particle for H۲S Capturing

Hydrogen sulfide (H۲S) hazardous gas capturing by a model of boron-۶ (B۶) cyclic particle was investigated in this work using computational methodology. To this aim, density functional theory (DFT) calculations were performed to obtain optimized geometries of individual H۲S and B۶ counterparts in addition to their complex systems. Two sides of H۲S including H and S sides were located towards the B۶ surface to explore gas capturing through H@B۶ and S@B۶ interacting complex formations. Interestingly, serious differences were observed for the complexes with more stability for S@B۶ complex formation in comparison with H@B۶. Indeed, that of S@B۶ was almost a chemisorption in contrast with that of physisorption of H@B۶ complex. Further analyses based on the obtained molecular descriptors described various features of complex models in details. This work was done actually for proposing small B۶ cyclic particle for H۲S capturing regarding the importance of environmental issues for humankind health care.

کلیدواژه ها:

Boron-۶ ، Particle ، Hydrogen sulfide ، DFT ، Gas capturing