Monolayer Silicon Carbide as an Efficient Adsorbent for Volatile Organic Compounds: An Ab Initio Approach

Volatile organic compounds (VOCs) can seriously affect life forms if exposed for a long period. In this study, the removal of commonly occurring VOCs, namely 1,3-butadiene, benzene, p-xylene, indole and toluene on monolayer silicon carbide (SiC), was studied using density functional theory (DFT). The thermodynamic feasibility for the adsorption of VOCs on the monolayer SiC was examined by calculating the adsorption energies. The non-covalent interactions operating during the adsorption of VOCs were studied by the reduced density gradient scatter plots and non-covalent interaction isosurfaces. The distributions of the highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) and molecular electrostatic potential surfaces were also analyzed. After the adsorption, the orientations of the VOCs showed a tendency to orient in a plane parallel to monolayer SiC. The DFT analysis suggested that the monolayer SiC with C atoms having one unsatisfied valency increased the Van der Waal interactions between the VOCs and the monolayer SiC. The overall analysis showed that the adsorption strength of monolayer SiC towards the chosen VOCs follows the order: p-xylene > benzene > toluene >1,3-butadiene > indole.

Automated summary

In this study, the adsorption behavior of commonly occurring VOCs on monolayer SiC was investigated using DFT. The results revealed different adsorption strengths of monolayer SiC towards different VOCs, and observed the orientation of VOCs after adsorption. The findings provide important insights for VOCs removal and environmental protection.