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September 5, 2025Scientific ReportsOpen Access

Computational investigation of mechanical properties and adsorption behavior of sulfur-doped h-BN nanosheets

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Authors

AGAzadeh GhahremaniZTZahra TavangarMSMohammad Reza Zamani Seyfikar

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Overview

Density functional theory calculations reveal enhanced band gap energy and adsorption in S-doped h-BN, suggesting improved photocatalytic efficiency.

Key Points

  • S-doping enhances the electronic characteristics and adsorption properties of h-BN without greatly altering mechanical properties.
  • The bulk modulus of S-doped h-BN ranges from 151.2 to 163.0 GPa, indicating substantial mechanical stability.
  • Significant improvements in adsorption strengths for transition metals and metalloids on S-doped surfaces were observed, enhancing binding energies.
  • Hydrogen dissociatively adsorbs more strongly on S-doped surfaces, indicating potential for enhanced catalytic activity.

Cite This Study

Ghahremani et al. (2025) studied this question.

synapsesocial.com/papers/68bb4d2d6d6d5674bcd01675https://doi.org/10.1038/s41598-025-17202-y
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