报告人：赵瑾

报告题目：Ultrafast Charge Transfer Coupled to Quantum Proton Motion at Molecule/Metal Oxide Interface

报告摘要：Understanding how the nuclear quantum effects (NQEs) in the hydrogen bond (H-bond) network influence the photoexcited charge transfer at the semiconductor/molecule interface is a challenging problem. By combining two kinds of emerging molecular dynamics methods at the ab initio level - the path-integral based molecular dynamics and time-dependent nonadiabatic molecular dynamics, and choosing CH3OH/TiO2 as a prototypical system to study, we find that the quantum proton motion in the H-bond network is strongly coupled with the ultrafast photoexcited charge dynamics at the interface. The hole trapping ability of the adsorbed CH3OH molecule is notably enhanced by the NQEs, and thus, it behaves as a hole scavenger on TiO2. The critical role of the H-bond network is confirmed by in-situ scanning tunneling microscope measurements with UV light illumination. It is concluded the quantum proton motion in the H-bond network plays a critical role in influencing the energy conversion efficiency based on photoexcitation.

报告简介：Jin Zhao received her B.S. degree from the University of Science and Technology of China (USTC) in physics in 1998. After that, she joined the research group of Prof. Hrvoje Petek at the University of Pittsburgh in 2004. In March 2010, she returned to USTC as a Professor. The focus of her research is ab initio investigations on the electronic structure and excited carrier dynamics in condensed matter systems. Her group has developed ab initio nonadiabatic molecular dynamics code Hefei-NAMD (http://staff.ustc.edu.cn/~zhaojin/code.html).