Li Xuan, Shao Li, Yang Yanli, He Yuantao, Li Yan, Cui Jiehu
School of Materials, Zhengzhou University of Aeronautics, Zhengzhou 450015, China.
School of Electronics and Information, Zhengzhou University of Light Industry, Zhengzhou 450000, China.
Phys Chem Chem Phys. 2025 Sep 10;27(35):18403-18408. doi: 10.1039/d5cp02670a.
Based on density functional theory, the crystal structure, electronic properties, and photocatalytic performance of 2D PS-I monolayer were studied. It has a 2.602 eV indirect bandgap, consistent with the requirements for visible-light-driven overall water splitting. Direction-dependent charge transport calculations show high carrier mobilities (∼1768 cm V s for electrons along the -direction and ∼605 cm V s for holes along the -direction). The calculation of the optical absorption coefficient reveals strong absorption in the visible and ultraviolet regions. Thermodynamic simulations confirm spontaneous water oxidation under illumination, as well as reduced activation energies for hydrogen evolution in both acidic and neutral environments. The achieved solar-to-hydrogen efficiency of up to 14.7% stems from optimized photon utilization and charge separation dynamics. These results highlight its potential in renewable energy systems and provide strategic insights for developing advanced 2D photocatalysts.
基于密度泛函理论，研究了二维PS-I单层的晶体结构、电子性质和光催化性能。它具有2.602电子伏特的间接带隙，符合可见光驱动整体水分解的要求。方向相关的电荷传输计算表明载流子迁移率较高（电子沿 - 方向约为1768厘米²伏⁻¹秒⁻¹，空穴沿 - 方向约为605厘米²伏⁻¹秒⁻¹）。光吸收系数的计算表明在可见光和紫外区域有强烈吸收。热力学模拟证实光照下的自发水氧化，以及在酸性和中性环境中析氢的活化能降低。高达14.7%的太阳能到氢能效率源于优化的光子利用和电荷分离动力学。这些结果突出了其在可再生能源系统中的潜力，并为开发先进的二维光催化剂提供了战略见解。
