Comment on "Computational study of H[Formula: see text]S adsorption on the pristine and transitional metal-doped phosphorene"

Elham Zare; Ghasem Rezaei; Behrooz Vaseghi

doi:10.1007/s00894-022-05255-z

Comment on "Computational study of H[Formula: see text]S adsorption on the pristine and transitional metal-doped phosphorene"

J Mol Model. 2022 Aug 20;28(9):263. doi: 10.1007/s00894-022-05255-z.

Authors

Elham Zare¹, Ghasem Rezaei², Behrooz Vaseghi³

Affiliations

¹ Department of Physics, College of Sciences, Yasouj University, 75918-74934, Yasouj, Iran.
² Department of Physics, College of Sciences, Yasouj University, 75918-74934, Yasouj, Iran. grezaei@yu.ac.ir.
³ Department of Physics, College of Sciences, Yasouj University, 75918-74934, Yasouj, Iran. vaseghi@mail.yu.ac.ir.

PMID: 35986179
DOI: 10.1007/s00894-022-05255-z

Abstract

In a recent paper, Molaei et al. (J Mol Model 27:181-188, 2021) studied the H[Formula: see text]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.

Keywords: Density functional theory; Gas adsorption; Phosphorene; Transition metal.