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

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Abstract

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.

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Acknowledgements

The communication number is 128/2022. The author thanks Dr B. Ganguly, CSIR-CSMCRI, for his help in theoretical calculations.

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  1. CSIR-Central Salt & Marine Chemicals Research Institute, Bhavnagar, 364002, India

    Anshul Yadav

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  1. Anshul Yadav
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A.Y. - Conceptualization, Methodology, Visualization, Investigation, Data curation, Writing - original draft, Writing - review & editing.

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Correspondence to Anshul Yadav.

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Yadav, A. Monolayer Silicon Carbide as an Efficient Adsorbent for Volatile Organic Compounds: An Ab Initio Approach. Silicon 15, 1563–1569 (2023). https://doi.org/10.1007/s12633-022-02120-9

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