English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

In the present work, the adsorption of some simple organic sulfur gases (CS 2 , OCS, and CH 3 SH) on the g-C 3 N 4  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 CS 2 , OCS, and CH 3 SH adsorption energies were obtained to be −4.35, −5.82, and −8.58 Kcal/mol. The interactions of simple organic sulfur gases with g-C 3 N 4  were characterized by NBO second-order perturbation theory and quantum theory of atom in molecule (QTAIM). The bandgap energies and work function of g-C 3 N 4  and its complexes with simple organic sulfur gases were extracted from their band structures. The CS 2  and OCS adsorptions didn’t significantly alter the bandgap and work function of g-C 3 N 4 . Therefore, g-C 3 N 4  is not a proper sensor for detecting CS 2  and OCS. The bandgap and work function of g-C 3 N 4  were averagely changed by 18% and 2.7%, respectively, after CH 3 SH adsorption. Accordingly, g-C 3 N 4  may use as a suitable sensor for detecting CH 3 SH based on electronic conductivity and work function.

DFT study of the adsorption of simple organic sulfur gases on g-C 3 N 4 ; periodic and non-periodic approaches