Adsorption of methylisocyanate and ethylisocyanate on a Co-decorated TiS₂ monolayer: understanding chemical interactions using DFT and COHP.

ABSTRACT: Designing efficient nanosensors is highly desirable for the detection of toxic substances. Herein, the adsorption behavior of the two specified VOCs, methylisocyanate (MIC) and ethylisocyanate (EIC), was investigated using density functional theory (DFT) and COHP calculations on pristine and cobalt-decorated titanium disulfide (Co-TiS₂) monolayer systems. The decoration of Co on the TiS₂ monolayer induces a semiconductor-to-metal transition in it. The stability of the Co-TiS₂ monolayer system was confirmed by the calculated adsorption energy (E _ads) of -3.18 eV. DFT calculations revealed that the pristine TiS₂ monolayer systems are chemically inert towards the above-specified VOCs. However, functionalizing the TiS₂ mo

SUBMITTER: Ahmed RN 

PROVIDER: S-EPMC12829542 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature