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Examining O\(_{2}\) adsorption on pristine and defective popgraphene sheets: A DFT study

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Abstract

Context

Popgraphene (PopG) is a two-dimensional carbon-based material with fused pentagonal and octagonal rings. Like graphene, it exhibits a metallic band gap and exceptional thermal, dynamic, and mechanical stability. Here, we theoretically study the electronic and structural properties of PopG monolayers, including their doped and vacancy-endowed versions, as O\(_{2}\) adsorbers. Our findings show that pristine and vacancy-endowed PopG sheets have a comparable ability to adsorb O\(_{2}\) molecules, with adsorption energies ranging from \(-\)0.57 to \(-\)0.59 eV (physisorption). In these cases, octagonal rings play a dominant role in the adsorption mechanism. Platinum and Silicon doping enhance the O\(_{2}\) adsorption in areas close to the octagonal rings, resulting in adsorption energies ranging from \(-\)1.13 to \(-\)2.56 eV (chemisorption). Furthermore, we computed the recovery time for the adsorbed O\(_{2}\) molecules. The results suggest that PopG/O\(_2\) interaction in pristine and vacancy-endowed cases can change the PopG electronic properties before O\(_2\) diffusion.

Methods

Density Functional Theory (DFT) simulations, with Van der Waals corrections (DFT-D, within the Grimme scheme), were performed to study the structural and electronic properties of PopG/O\(_2\) systems using the DMol3 code within the Biovia Materials Studio software. The exchange and correlation functions are treated within the generalized gradient approximation (GGA) as parameterized by Perdew-Burke-Ernzerhof (PBE) functional. We used the double-zeta plus polarization (DZP) for the basis set in these cases. We also considered the BSSE correction through the counterpoise method and the nuclei-valence electron interactions by including semi-core DFT pseudopotentials.

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Acknowledgements

L.A.R.J acknowledges the financial support from Brazilian Research Council FAP-DF grants \(00193-00001247/2021-20\), \(00193-00000811/2021-97\), and \(00193-00000857/2021-14\), CNPq grants \(302236/2018-0\) and \(350176/2022-1\), and FAPDF-PRONEM grant \(00193.00001247/2021-20\). F.F.M acknowledges the financial support from FAP-DF grants \(00193.00001808/2022-71\). This study was financed in part by the Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - Brasil (CAPES) - Finance Code 88887.691997/2022-00. M.L.P.J and L.A.R.J. acknowledge CENAPAD-SP for providing computational facilities. L.A.R.J. gratefully acknowledges the support from ABIN grant 08/2019. A.M.F. gratefully acknowledges the support from Conselho Nacional de Desenvolvimento Científico (CNPq), grants \(459961/2014-4\) and \(424950/2018-9\).

Funding

Brazilian Research Councils FAP-DF, CNPq, and CAPES.

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Authors and Affiliations

  1. Department of Physics, State University of Piauí, 64002-150, Teresina, Piauí, Brazil

    David A. F. Martins, Kleuton A. Lima & Antonio Macedo-Filho

  2. Institute of Physics, University of Brasilia, 70910-900, Brasília, Brazil

    Fábio F. Monteiro & Luiz A. Ribeiro Jr

  3. University of Brasília, Faculty of Technology, Department of Electrical Engineering, 70910-900, Brasília, Brazil

    Marcelo L. Pereira Jr

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  1. David A. F. Martins
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Contributions

D.A.F.M., K. A. L., and F.F.M.: data curation, formal analysis, methodology, and writing—original draft preparation. M.L.P.J.: data curation, formal analysis, methodology and, funding acquisition. L.A.R.J. and A.M.F.: conceptualization, funding acquisition, and writing—reviewing and editing. All authors reviewed the manuscript.

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Correspondence to Marcelo L. Pereira Jr.

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Martins, D.A.F., Lima, K.A., Monteiro, F.F. et al. Examining O\(_{2}\) adsorption on pristine and defective popgraphene sheets: A DFT study. J Mol Model 29, 328 (2023). https://doi.org/10.1007/s00894-023-05692-4

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