报告题目

First Principles Studies of Oxygen Cycle Electrocatalysis: Multifunctional Materials and Reactivity Trends

报告人

曾振华博士

报告人单位

美国普渡大学

报告时间

2019-12-30 15：00

报告地点

合肥微尺度物质科学国家研究中心9楼9004会议室

主办单位

合肥微尺度物质科学国家研究中心、国际化学理论中心（ICCT）、复杂化学体系多尺度动力学学科创新引智基地、化学与材料科学学院

报告介绍

Abstract:

Water splitting to generate O2 and H2 fuel has been a major focus of (photo)electrochemical energy storage and conversion efforts, but many challenges remain. In this talk, I will begin by showing our recent efforts to elucidate the catalytically active phase and OER mechanism on NiFe layered double hydroxides by combining electrochemical measurements, operando experiments, DFT calculations, and ab initio molecular dynamics simulations. Next, for HER, I will introduce the methodologies we have recently developed towards the highly accurate prediction of Pourbaix diagram of transition metal (oxy)hydroxides. Subsequently, using monolayer Ni (oxy)hydroxide films as an example, I will describe a simple scheme to study the structures and the stability of these films on precious metal surfaces. I will show how the ultrathin films can be dramatically stabilized with respect to the corresponding bulk analogs. Then, using the hydrogen evolution reaction as an example, I will demonstrate how these techniques can be applied to understand the steady state, the active phases, and the catalytic mechanism of bi-functional interfaces. I will then demonstrate the extension of the present understanding to real-world catalysts, i.e. precious metal nanoparticles supported on ultrathin transition metal (oxy)hydroxide films. Finally, I will show this understanding can be used to design new bi-functional catalysts with improved performances. If time permits, I will also show our recent work on tunable intrinsic strain in two-dimensional transition metal electrocatalysts for the oxygen reduction reaction.

About the speaker:

曾振华博士2010年毕业于中科院大连化学物理研究所，师从李微雪研究员。博士毕业后，先后在丹麦技术大学、美国阿贡国家实验室和普渡大学进行燃料电池、电解中电催化机理、电催化剂表面与界面特性的第一性原理研究，取得了一系列创新性的研究成果，在Science、Nature Energy等国际著名学术刊物上发表多篇第一作者和通讯作者论文。