Titanium-doped graphite-type silicon carbide biosensor for detecting and eliminating gaseous pollution: A green chemistry approach by molecular simulation study

Abstract

Regarding thermal strength, chemical stability and surface reactivity of silicon carbide (SiC), it is possible to allocate it as a suitable gas detector for commercial application. Therefore, this research was focused on the investigation of the chemo-resistivity properties of SiC nanosheet through doping with the transition metal. Thermochemical, electric and magnetic properties of titanium (Ti)-doped graphene-like monolayer silicon carbide (SiC) sheet have been studied by the first-principles methods based on the density functional theory (DFT) for scavenging of gas molecules of CO, CO2, NO, NO2. The results recommend that the adsorption of these gas molecules on Ti-embedded monolayer SiC sheet is more energetically desired than that on the pristine ones. Gas molecules of CO, CO2, NO, NO2 have been adsorbed on the Ti site of doped monolayer SiC through the formation of covalent bonds. The assumption of chemical adsorptions has been approved by the projected density of states (PDOS) and charge density difference plots. Charge density difference calculations also indicate that the electronic densities were mainly accumulated on the adsorbate of CO, CO2, NO, NO2 gas molecules. The results in this investigation can indicate the competence of transition metal doped silicon carbide nanosheet in sensor devices.