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First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies

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Abstract

Context

Nanosensor materials for the trapping and sensing of CO2 gas in the ecosystem were investigated herein to elucidate the adsorption, sensibility, selectivity, conductivity, and reactivity of silicon-doped carbon quantum dot (Si@CQD) decorated with Ag, Au, and Cu metals. The gas was studied in two configurations on its O and C sites. When the metal-decorated Si@CQD interacted with the CO2 gas on the C adsorption site of the gas, there was a decrease in all the interactions with the lowest energy gap of 1.084 eV observed in CO2_C_Cu_Si@CQD followed by CO2_C_Au_Si@CQD which recorded a slightly higher energy gap of 1.094 eV, while CO2_C_Ag_Si@CQD had an energy gap of 2.109 eV. On the O adsorption sites, a decrease was observed in CO2_O_Au_Si@CQD which had the least energy gap of 1.140 eV, whereas there was a significant increase after adsorption in CO2_O_Ag_Si@CQD and CO2_O_Cu_Si@CQD with calculated ∆E values of 2.942 eV and 3.015 eV respectively. The adsorption energy alongside the basis set supposition error (BSSE) estimation reveals that CO2_C_Au_Si@CQD, CO2_C_Ag_Si@CQD, and CO2_C_Cu_Si@CQD were weakly adsorbed, while chemisorption was present in the CO2_O_Ag_Si@CQD, CO2_O_Cu_Si@CQD, and CO2_O_Au_Si@CQD interactions. Indeed, the adsorption of CO2 on the different metal-decorated quantum dots affects the Fermi level (Ef) and the work function (Φ) of each of the decorated carbon quantum dots owed to their low Ef values and high ∆Φ% which shows that they can be a prospective work function–based sensor material.

Methods

Electronic structure theory method based on first-principle density functional theory (DFT) computation at the B3LYP-GD3(BJ)/Def2-SVP level of theory was utilized through the use of the Gaussian 16 and GaussView 6.0.16 software packages. Post-processing computational code such as multi-wavefunction was employed for result analysis and visualization.

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Acknowledgements

We appreciate the center for high-performance computing (CHPC), South Africa, for providing the computational resources needed to actualized this research.

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Authors and Affiliations

  1. Department of Chemical Sciences, Clifford University, Owerrinta, Nigeria

    Gideon A. Okon & Kelechi Chukwuemeka

  2. Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria

    Gideon A. Okon, Hitler Louis, Ededet A. Eno, Kelechi Chukwuemeka & Ernest C. Agwamba

  3. Department of Pure and Applied Chemistry, University of Calabar, Calabar, Nigeria

    Hitler Louis & Ededet A. Eno

  4. Faculty of Allied Health Sciences, Chettinad Hospital and Research Institute, Chettinad Academy of Research and Education, Kelambakkam, Tamil Nadu, 603103, India

    Hitler Louis

  5. Department of Chemistry, Covenant University, Ota, Nigeria

    Ernest C. Agwamba

  6. Department of Chemical Sciences, University of Johannesburg, Johannesburg, South Africa

    Adedapo S. Adeyinka

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  1. Gideon A. Okon
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  2. Hitler Louis
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  3. Ededet A. Eno
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  4. Kelechi Chukwuemeka
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Contributions

H.L: project conceptualization, design, resources, and supervision. G.O: writing, results extraction, analysis, and manuscript first draft: K.C: visualization. E.A: methodology: E.E: writing, review, and editing. A.A: resources, writing, and editing.

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Correspondence to Hitler Louis.

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Okon, G.A., Louis, H., Eno, E.A. et al. First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies. J Mol Model 29, 229 (2023). https://doi.org/10.1007/s00894-023-05627-z

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  • DOI: https://doi.org/10.1007/s00894-023-05627-z

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