报告人：龙闰

报告题目：Polaron Dynamics in Metal Oxide Photocatalysts from a Theoretical Perspective

报告摘要：Polarons are formed by a local distortion of the lattice that creates a self-trapping potential for the charge carrier, which play a major role in changing the charge carrier mobility and chemical reactivity of transition metal oxides. Using a combination of ab initio molecular dynamics, time-dependent density functional theory, and nonadiabatic molecular dynamics, we have demonstrated that polaron formation and recombination in Fe2O3 [1], how the interaction between CO and polarons alters the TiO2 photoacitivity [2], and how polarons regulate the desorption and dissociation of an adsorbed O2 atop a reduced TiO2(110) surface [3]. The detailed atomistic knowledge obtained from the explicit time-domain modeling generates comprehensive understanding of charge-phonon dynamics in metal oxides photocatalysts, and leads to valuable guidelines for improvement of novel systems for photocatalysts.

报告简介：龙闰，北京师范大学化学学院教授，Journal of Physical Chemistry Letters副主编，目前研究兴趣集中在凝聚相材料激发态动力学。