H2O and H2S adsorption by assistance of a heterogeneous carbon-boron-nitrogen nanocage: Computational study

Abstract

A model of heterogeneous carbon-boron-nitrogen (C-B-N) nanocage was investigated in this work for adsorbing H2O and H2S substances. To achieve this goal, quantum chemical calculations were performed to obtain optimized configurations of substances towards the surface of nanocage. The calculations yielded three possible configurations for relaxing each of substances towards the surface. Formation of acid-base interactions between vacant orbitals of boron atom and full orbitals of each of oxygen and sulfur atoms yielded the strongest complexes of substance-nanocage in comparison with orientation of substances through their hydrogen atoms towards the surface of nanocage. As a consequence, formations of interacting H2O@C-B-N and H2S@C-B-N complexes were achievable, in which mechanism of action showed different strengths for the obtained complexes. Variations of molecular orbital features and corresponding energy gap and Fermi energy for the models before/after adsorption could help for detection of adsorbed substance through a sensor function. And finally, such C-B-N nanocage showed benefit of providing activated surface for efficient adsorption of each of H2O and H2S substance with possibility of differential adsorption regarding the strength of complex formations.