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Academic report on December 30-Dr. Zhenhua Zeng
发布时间:2019-12-27 来源:国际化学理论中心 浏览:82


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


Dr. Zhenhua Zeng

Reporter’s institution

Purdue University

report time

2019-12-30 15:00

Report location

Conference room on the 9th floor9004of Hefei National Laboratory for Physical Sciences   at the Microscale


Hefei National Laboratory for Physical Sciences at   the MicroscaleInternational Center for Chemical Theory (ICCT),Overseas Expertise   Introduction Center for Discipline Innovation, School of Chemistry and   Materials Science















Report introduction


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:

Dr. Zhenhua Zeng   graduated from Dalian Institute of Chemical Physics, Chinese Academy of   Sciences in 2010, under the tutelage of Researcher Weixue Li. After   graduating from his Ph.D., he successively conducted first-principles   research on fuel cell, electrocatalytic mechanism in electrolysis, and   surface and interface characteristics of electrocatalysts at the Technical   University of Denmark, Argonne National Laboratory and Purdue University, and   achieved a series of innovative Research results, published many first author   and corresponding author papers in internationally renowned academic journals   such as Science and NatureEnergy.