A theoretical study of 0D Ti2CO2/2D g-C3N4 Schottky-junction for photocatalytic hydrogen evolution

• Published in: Applied surface science Vol. 616; p. 156562
• Main Authors: Zheng, Yazhuo, Wang, Erpeng, Zhou, Jian, Sun, Zhimei
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.04.2023
• Subjects: First-principles calculation; Hydrogen evolution reaction; MXenes; Photocatalysis; Schottky junction; Schottky junction; Hydrogen evolution reaction; First-principles calculation; Photocatalysis; MXenes
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2023.156562

[Display omitted] •Investigation of the structural and electronic properties of 0D Ti2CO2.•Metallic 0D Ti2CO2 serving as an electron acceptor.•Effective separation of photo-excited carriers in 0D Ti2CO2/2D g-C3N4 Schottky-junction.•High hydrogen evolution reaction activity at the metal sites at the edge of 0D Ti2CO2. The construction of Schottky junctions is considered to be an efficient way to boost spatial charge separation and transfer in photocatalytic systems. In this work, we construct the Schottky junction using zero-dimensional (0D) Ti2CO2 nanoclusters (TCO) and two-dimensional (2D) g-C3N4 (GCN), denoted as TCO/GCN. The interfacial interaction, separation of photogenerated carriers, and reaction driving force of the TCO/GCN have been investigated based on density functional theory (DFT) calculations. TCO can serve as an electron acceptor due to the larger work function relative to the semiconductor GCN. The band bending caused by the interfacial charge prevents the electrons from flowing back to the semiconductor, which can effectively separate the photo-excited carriers. The metal sites exposed at the edge of TCO exhibit high hydrogen evolution reaction (HER) activity. This study provides a new idea for the development of 0D/2D Schottky junction photocatalysts.