Examining O[Formula: see text] adsorption on pristine and defective popgraphene sheets: A DFT study

David A F Martins; Kleuton A Lima; Fábio F Monteiro; Marcelo L Pereira Jr; Luiz A Ribeiro Jr; Antonio Macedo-Filho

doi:10.1007/s00894-023-05692-4

Examining O[Formula: see text] adsorption on pristine and defective popgraphene sheets: A DFT study

J Mol Model. 2023 Sep 29;29(10):328. doi: 10.1007/s00894-023-05692-4.

Authors

David A F Martins¹, Kleuton A Lima¹, Fábio F Monteiro², Marcelo L Pereira Jr³, Luiz A Ribeiro Jr², Antonio Macedo-Filho¹

Affiliations

¹ Department of Physics, State University of Piauí, 64002-150, Teresina, Piauí, Brazil.
² Institute of Physics, University of Brasilia, 70910-900, Brasília, Brazil.
³ University of Brasília, Faculty of Technology, Department of Electrical Engineering, 70910-900, Brasília, Brazil. marcelo.lopes@unb.br.

PMID: 37773299
DOI: 10.1007/s00894-023-05692-4

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[Formula: see text] adsorbers. Our findings show that pristine and vacancy-endowed PopG sheets have a comparable ability to adsorb O[Formula: see text] molecules, with adsorption energies ranging from [Formula: see text]0.57 to [Formula: see text]0.59 eV (physisorption). In these cases, octagonal rings play a dominant role in the adsorption mechanism. Platinum and Silicon doping enhance the O[Formula: see text] adsorption in areas close to the octagonal rings, resulting in adsorption energies ranging from [Formula: see text]1.13 to [Formula: see text]2.56 eV (chemisorption). Furthermore, we computed the recovery time for the adsorbed O[Formula: see text] molecules. The results suggest that PopG/O[Formula: see text] interaction in pristine and vacancy-endowed cases can change the PopG electronic properties before O[Formula: see text] 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[Formula: see text] 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.

Keywords: 2D materials; Carbon allotrope; Density functional theory; O Adsorption; Popgraphene.

Abstract

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