DFT study of the adsorption of simple organic sulfur gases on g-C₃N₄; periodic and non-periodic approaches

Abstract

In the present work, the adsorption of some simple organic sulfur gases (CS₂, OCS, and CH₃SH) on the g-C₃N₄ was studied using periodic and non-periodic density functional theory (DFT). PBE-D3/DNP and B3LYP-D3/6-31G(d) levels of theory were employed for periodic and non-periodic calculations, respectively. The calculated CS₂, OCS, and CH₃SH adsorption energies were obtained to be −4.35, −5.82, and −8.58 Kcal/mol. The interactions of simple organic sulfur gases with g-C₃N₄ were characterized by NBO second-order perturbation theory and quantum theory of atom in molecule (QTAIM). The bandgap energies and work function of g-C₃N₄ and its complexes with simple organic sulfur gases were extracted from their band structures. The CS₂ and OCS adsorptions didn’t significantly alter the bandgap and work function of g-C₃N₄. Therefore, g-C₃N₄ is not a proper sensor for detecting CS₂ and OCS. The bandgap and work function of g-C₃N₄ were averagely changed by 18% and 2.7%, respectively, after CH₃SH adsorption. Accordingly, g-C₃N₄ may use as a suitable sensor for detecting CH₃SH based on electronic conductivity and work function.

GRAPHICAL ABSTRACT

KEYWORDS:

• Simple organic sulfur gases
• adsorption
• sensor
• g-C₃N₄
• periodic and non-periodic DFT

Disclosure statement

No potential conflict of interest was reported by the author(s).