TiO2及金属(Cu、Ni)掺杂催化材料水解制氢反应机理的理论研究

本文研究TiO₂以及金属(Cu、Ni)掺杂TiO₂催化剂水解制氢的两种不同析氢反应机理,计算了不同反应过程催化反应活化能,同时考察了系列催化剂电子激发态的催化活性.结果表明:催化剂电子激发态的催化活性增强,说明光照有助于降低反应的活化能,提高催化剂的活性.金属(Cu、Ni)掺杂TiO₂有助于降低水解制氢反应的活化能,且Cu的掺杂催化效果更明显,这与实验报道的结果一致.

Theoretical study on the reaction mechanism of water splitting hydrogen production catalyzed by pure and metal (Cu, Ni) doped TiO2 materials

This paper studied the kinetic processes of hydrogen production from water catalyzed by series catalysts according two general mechanisms. The activation energies of catalytic reaction in different processes were calculated by Materials Studio software. This paper also studied the catalytic activity of the series catalysts in excited electronic. The results show that hydrolyzed hydrogen production is more likely to occur through the Volmer-Tafel mechanism. The activation energy in the hydrogen generation process of the reaction is high. Metal doping can effectively reduce the activation energy in the rate-control step. Light can reduce the activation energy of the reaction.