Effect of Metal Site Mobility of Single-Atom Catalyst on Photocatalytic Water Oxidation.

• Tác giả: Ming Chen, Wen-Xian Chen, Cun-Biao Lin, Zhi-Rui Luo, Yin-Xiao Sheng, Gui-Lin Zhuang
• Ngôn ngữ: eng
• Ký hiệu phân loại: 363.737 Measures to prevent, protect against, limit effects of pollution
• Thông tin xuất bản: United States : The journal of physical chemistry letters , 2025
• Bộ sưu tập: NCBI
• ID: 234592

Tóm tắt

Understanding the impact of catalytic site diffusion on photocatalytic performance is crucial to the rational design of water oxidation photocatalysts. In this study, we combined ab initio nonadiabatic molecular dynamics (NAMD) with density functional theory (DFT) calculations to investigate single-atom transition metals (Ni, Pd) loaded on HfS