Scholarlink

<p>Monolayer tin disulfide (SnS<sub>2</sub>) is a non-magnetic semiconductor with an indirect band gap of 1.57&#xa0;eV estimated using the GGA-PBE exchange-correlation functional. The tunable functional properties, a high surface-to-volume ratio, and porous structure make the SnS<sub>2</sub> monolayer attractive as a gas sensor. In the present study, the prospect of hydrogen (H<sub>2</sub>) adsorption over a monolayer SnS<sub>2</sub> substrate has been evaluated in the van der Waals density functional theory (vdW-DFT) framework. A landscape-like surface plot indicates that the value of H<sub>2</sub> adsorption energy lies within −49 meV to −63 meV, over a SnS<sub>2</sub> hexagonal ring using the revPBE-vdW functional. In addition, charge transfer and electronic structure analysis have been included to understand the adsorption mechanism between the gas molecule and the substrate. In the case of multiple adsorptions, the repulsive interaction between two H<sub>2</sub> molecules is a key in determining the overall surface coverage. A kinetic Monte-Carlo (kMC) simulation code has been employed to describe the stochastic process of adsorption, desorption, and diffusion along with the overall surface coverage of H<sub>2</sub> molecules over the SnS<sub>2</sub> surface with varying temperature and pressure. Further, the sulfur vacancy can effectively increase the value of H<sub>2</sub> adsorption energy upto ~ −86 meV which is beneficial for practical applications. Additionally, a bilayer heterostructure of hexagonal BN and SnS<sub>2</sub> has been constructed to understand the role of substrate during the adsorption of H<sub>2</sub> molecules over a surface.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

An ab initio study on the adsorption of hydrogen molecules over tin sulfide monolayer

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年9月12日

查看全文
  • Sulagna Ghosh,
  • Mainak Dey Sarkar,
  • Palash Nath,
  • Dirtha Sanyal

摘要

Monolayer tin disulfide (SnS2) is a non-magnetic semiconductor with an indirect band gap of 1.57 eV estimated using the GGA-PBE exchange-correlation functional. The tunable functional properties, a high surface-to-volume ratio, and porous structure make the SnS2 monolayer attractive as a gas sensor. In the present study, the prospect of hydrogen (H2) adsorption over a monolayer SnS2 substrate has been evaluated in the van der Waals density functional theory (vdW-DFT) framework. A landscape-like surface plot indicates that the value of H2 adsorption energy lies within −49 meV to −63 meV, over a SnS2 hexagonal ring using the revPBE-vdW functional. In addition, charge transfer and electronic structure analysis have been included to understand the adsorption mechanism between the gas molecule and the substrate. In the case of multiple adsorptions, the repulsive interaction between two H2 molecules is a key in determining the overall surface coverage. A kinetic Monte-Carlo (kMC) simulation code has been employed to describe the stochastic process of adsorption, desorption, and diffusion along with the overall surface coverage of H2 molecules over the SnS2 surface with varying temperature and pressure. Further, the sulfur vacancy can effectively increase the value of H2 adsorption energy upto ~ −86 meV which is beneficial for practical applications. Additionally, a bilayer heterostructure of hexagonal BN and SnS2 has been constructed to understand the role of substrate during the adsorption of H2 molecules over a surface.