New titanium dioxide surface can photocatalytically split water to produce hydrogen at room temperature

It was learned from Hefei University of Technology that researchers from the school have successfully constructed a new type of anatase titanium dioxide surface model, which can significantly improve the visible light absorption and catalytic activity of titanium dioxide. It has important application potential in the field of photocatalytic water splitting and hydrogen production, and can be used for Clean energy development provides new theoretical paths. Relevant results were published in the internationally renowned journal "Advanced Functional Materials".

Titanium dioxide has excellent photocatalytic properties and has broad application prospects in the fields of photolysis of water to produce hydrogen, carbon dioxide reduction to prepare fuels, and photolysis of organic pollutants. Research shows that the above catalytic reactions all occur on the surface of titanium dioxide. Since the main surface of common titanium dioxide has low chemical activity and low visible light absorption efficiency, how to improve the surface activity and visible light absorption efficiency of titanium dioxide has become a research hotspot in the field of titanium dioxide photocatalysis. .

The research group of Associate Professor Zhou Rulong of the School of Materials Science and Engineering of the school cooperated with the research group of Professor Zeng Xiaocheng of the University of Nebraska-Lincoln in the United States and used first-principles calculation theory to construct a new type of anatase titanium dioxide (101) surface. Simulation calculation results show that the surface has a suitable bandgap width, can greatly improve the visible light absorption efficiency, and has extremely high chemical reactivity. At the same time, the reconstructed surface is more energetically stable in a titanium-rich environment and can be successfully prepared under low oxygen pressure and higher temperature conditions.

Molecular dynamics simulations show that the surface model can decompose water molecules adsorbed on the surface at room temperature, indicating that the surface has good photocatalytic ability and can be used for photocatalytic hydrogen production to obtain clean energy.