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Comment on “Computational study of H\(_{2}\)S adsorption on the pristine and transitional metal-doped phosphorene”

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Abstract

In a recent paper, Molaei et al. (J Mol Model 27:181–188, 2021) studied the H\(_{2}\)S gas adsorption on transition metal (TM) doped phosphorene monolayer using the density functional theory. They claimed that Ti-, V-, Fe- and Sc-doped phosphorene systems are more favorable than the other doped systems. Their electronic calculations showed that they did not consider spin-polarized calculations for TM doped structures. Here, we present all spin-polarized electronic calculations based on generalized gradient approximation (GGA) and GGA plus Hubbard correction (GGA+U). Our results reveal that doped systems are magnetic and thus spin-polarized effect must be considered in these structures.

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Authors and Affiliations

  1. Department of Physics, College of Sciences, Yasouj University, 75918-74934, Yasouj, Iran

    Elham Zare, Ghasem Rezaei & Behrooz Vaseghi

Authors
  1. Elham Zare
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  2. Ghasem Rezaei
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  3. Behrooz Vaseghi
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Contributions

Elham Zare: investigation, formal analysis, methodology, writing. Ghasem Rezaei: management, writing—review and editing, supervision, project administration. Behrooz Vaseghi: writing—review and editing, resources, supervision.

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Correspondence to Ghasem Rezaei or Behrooz Vaseghi.

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Zare, E., Rezaei, G. & Vaseghi, B. Comment on “Computational study of H\(_{2}\)S adsorption on the pristine and transitional metal-doped phosphorene”. J Mol Model 28, 263 (2022). https://doi.org/10.1007/s00894-022-05255-z

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  • DOI: https://doi.org/10.1007/s00894-022-05255-z

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