Covalent Triazine Framework C₆N₆ as an Electrochemical Sensor for Hydrogen-Containing Industrial Pollutants. A DFT Study.

ABSTRACT: Industrial pollutants pose a serious threat to ecosystems. Hence, there is a need to search for new efficient sensor materials for the detection of pollutants. In the current study, we explored the electrochemical sensing potential of a C₆N₆ sheet for H-containing industrial pollutants (HCN, H₂S, NH₃ and PH₃) through DFT simulations. The adsorption of industrial pollutants over C₆N₆ occurs through physisorption, with adsorption energies ranging from -9.36 kcal/mol to -16.46 kcal/mol. The non-covalent interactions of analyte@C₆N₆ complexes are quantified by symmetry adapted perturbation theory (SAPT0), quantum theory of atoms in molecules (QTAIM) and non-covalent interaction (NCI) analyses. SA

SUBMITTER: Hammud HH 

PROVIDER: S-EPMC10053058 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature