Scholarlink

<p>C<sub>20</sub>, as the smallest carbon cage, possesses unique properties but has not been extensively explored for photocatalytic overall water splitting. This study proposes three two-dimensional (2D) C<sub>20</sub>-based monolayers (<i>α</i>-C<sub>20</sub>, <i>β</i>-C<sub>20</sub>, and <i>γ</i>-C<sub>20</sub>) as potential photocatalysts for efficient water splitting with direct Z-scheme. <i>α</i>-C<sub>20</sub> monolayer has ideal band edges for hydrogen evolution reaction (HER) with a Gibbs free energy of 0.0147 eV. GeS<sub>2</sub>/<i>α</i>-C<sub>20</sub>, MoS<sub>2</sub>/<i>β</i>-C<sub>20</sub>, SnS<sub>2</sub>/<i>β</i>-C<sub>20</sub>, and SnSSe/<i>β</i>-C<sub>20</sub> heterostructures are developed. However, <i>γ</i>-C<sub>20</sub>-based heterostructures did not meet the Z-scheme requirements. Notably, the solar-to-hydrogen (STH) efficiency for the SnSSe/<i>β</i>-C<sub>20</sub> heterostructure can reach 27.54%. The favorable Gibbs free energies indicate that both HER and oxygen evolution reaction (OER) can occur spontaneously within suitable pH ranges. Nonadiabatic molecular dynamics simulations show that the lifetimes of photoexcited carriers in the GeS<sub>2</sub>/<i>α</i>-C<sub>20</sub> heterostructure are in the nanosecond range, suggesting robust photocatalytic activity. These results offer valuable insights into the potential of C<sub>20</sub>-based photocatalysts for water-splitting applications.</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

Two-dimensional C20-based monolayers and heterostructures for photocatalytic overall water splitting

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年4月2日

查看全文
  • Miao Liu,
  • Chuan-Lu Yang,
  • Xiaohu Li,
  • Li-Bo Zhan,
  • Yongqing Li

摘要

C20, as the smallest carbon cage, possesses unique properties but has not been extensively explored for photocatalytic overall water splitting. This study proposes three two-dimensional (2D) C20-based monolayers (α-C20, β-C20, and γ-C20) as potential photocatalysts for efficient water splitting with direct Z-scheme. α-C20 monolayer has ideal band edges for hydrogen evolution reaction (HER) with a Gibbs free energy of 0.0147 eV. GeS2/α-C20, MoS2/β-C20, SnS2/β-C20, and SnSSe/β-C20 heterostructures are developed. However, γ-C20-based heterostructures did not meet the Z-scheme requirements. Notably, the solar-to-hydrogen (STH) efficiency for the SnSSe/β-C20 heterostructure can reach 27.54%. The favorable Gibbs free energies indicate that both HER and oxygen evolution reaction (OER) can occur spontaneously within suitable pH ranges. Nonadiabatic molecular dynamics simulations show that the lifetimes of photoexcited carriers in the GeS2/α-C20 heterostructure are in the nanosecond range, suggesting robust photocatalytic activity. These results offer valuable insights into the potential of C20-based photocatalysts for water-splitting applications.