New titanium dioxide surface can photocatalyze the decomposition of water at room temperature to produce hydrogen

 Learned from Hefei University of Technology, the university researchers successfully constructed a new type of anatase titanium dioxide surface model, which can achieve a significant increase in visible light absorption and catalytic activity of titanium dioxide in the photocatalytic decomposition of water for hydrogen production, which can provide a new pathway for clean energy development. The related results were recently published in the internationally renowned journal Advanced Functional Materials.

  Titanium dioxide has excellent photocatalytic properties and has a wide range of applications in photolysis of water for hydrogen production, carbon dioxide reduction for fuel preparation and photolysis of organic pollutants. Studies have shown that the above catalytic reactions occur on the surface of titanium dioxide. Since the chemical activity of the main surface of common titanium dioxide is low and the absorption efficiency of visible light is not high, how to improve the surface activity and visible light absorption efficiency of titanium dioxide has become a hot spot in the field of titanium dioxide photocatalysis research.

  In collaboration with Prof. Zeng Xiaocheng's group at the University of Nebraska-Lincoln, a new type of anatase titanium dioxide surface has been constructed using first-principles computational theory. Simulation results show that the surface has a suitable forbidden band width, can significantly improve the visible light absorption efficiency, and has high chemical reactivity. Meanwhile, the reconstructed surface is energetically more 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 the good photocatalytic ability of the surface, which can be used for photocatalytic hydrogen production to obtain clean energy.