ArticleScientific reports2025
Computational investigation of mechanical properties and adsorption behavior of sulfur-doped h-BN nanosheets.
Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Doping h-BN surface with sulfur has been shown to enhance its efficiency in photocatalytic reactions. Here, using density functional theory calculations, the various configurations of S-doped h-BN were investigated in terms of their formation energy, mechanical properties, structural, thermodynamic, and electronic properties, as well as their ability to adsorb metal atoms and hydrogen molecule. The formation energy of S-doped h-BN surfaces is only slightly more positive compared to the pristine surface. The band gap energy experiences the most significant changes when an S atom replaces an N atom. At low temperatures, the pristine h-BN surface has a higher vibrational Gibbs free energy compared to S-doped h-BN surfaces, but at high temperatures, it exhibits a lower value. The bulk modulus of S-doped h-BN surfaces was found to range from 151.2 to 163.0 GPa. Additionally, the Poisson's ratio of the S
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