Exploring the Sensing Potential of g-C₃N₄ versus Li/g-C₃N₄ Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study.

ABSTRACT: Ab initio calculations were performed to determine the sensing behavior of g-C₃N₄ and Li metal-doped g-C₃N₄ (Li/g-C₃N₄) quantum dots toward toxic compounds acetamide (AA), benzamide (BA), and their thio-analogues, namely, thioacetamide (TAA) and thiobenzamide (TAA). For optimization and interaction energies, the ωB97XD/6-31G(d,p) level of theory was used. Interaction energies (E_int) illustrate the high thermodynamic stabilities of the designed complexes due to the presence of the noncovalent interactions. The presence of electrostatic forces in some complexes is also observed. The observed trend of E_int in g-C₃N₄ complexes was BA > TAA > AA > TBA, while in Li/g

SUBMITTER: Asif M 

PROVIDER: S-EPMC10810007 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature