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

來源:合肥微尺度物質科學國家研究中心
報告題目   First Principles Studies of Oxygen Cycle Electrocatalysis: Multifunctional Materials and Reactivity Trends
報告人   曾振華 博士
報告人單位   Purdue University
報告時間   2019-12-30 15:00:00
報告地點   合肥微尺度物質科學國家研究中心九樓會議室(9004)
主辦單位   合肥微尺度物質科學國家研究中心、國際化學理論中心(ICCT)
報告介紹

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.


報告人簡介:

  曾振華博士2010年畢業于中科院大連化學物理研究所,師從李微雪研究員。博士畢業后,先后在丹麥技術大學、美國阿貢國家實驗室和普渡大學進行燃料電池、電解中電催化機理、電催化劑表面與界面特性的第一性原理研究,取得了一系列創新性的研究成果,在Science、Nature Energy等國際著名學術刊物上發表多篇第一作者和通訊作者論文。

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