Pt single-atom loaded on nonmetallic elements (C, N, P, S) doped ZrO2 in photocatalytic hydrogen evolution: First principles

• DOI: 10.1016/j.matdes.2023.112068
• Publication Date: 2023-06-07T19:22:13Z
• Authors: Shizhi Dong; Yanshuai Li; Xing Zhang; Hongyu Hu; Bing Yan; Jie Ren; Liang Wan; Hewei Zhao; Fanghong Sun
• Keywords: Hydrogen atom; Photocatalytic water splitting

It is of great significance to regulate the coordination environment ZrO2 enhance its photocatalytic hydrogen evolution activity. In this paper, non-metallic elements (A = C, N, P, S) doped photocatalysts are designed based on first-principles, and further loaded with single-atom Pt. The relationship between composition performance during doping loading explained through electronic properties, their explored. Loading have a synergistic effect modification ZrO2, effectively improves catalytic performance. Among them, P greatly reduces Gibbs free energy reaction. After introduction Pt single atoms, [email protected]2(1 1 1)-P still has best structure for evolution, good surface activity significantly reaction(HER) (free −0.01 eV). This design provides new model system also some ideas understanding effects doping.