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Mu-Jeng Cheng, Seminar, Apr. 25, 2016

Published: April 15, 2016

Quantum Mechanics Study and Design of Catalysts for Alkane Functionalization and Artificial Photosynthesis



TIME: April 25, 2016

PRESENTER: Mu-Jeng Cheng, Department of Chemical Engineering, Tsinghua University

LOCATION: 4F, Building 2

TYPE: Seminar


Abstract:

The long term objective of my research is to understand existing industrially important catalysts so that they can be improved and put into practical use soon, and to develop inexpensive and efficient catalysts for low-carbon fuel production.  In this seminar I will show how I have used computational chemistry to reach this objective for particular systems in the areas of heterogeneous catalysis and electrocatalysis.

My investigation of the mechanism of n-butane selective oxidation to maleic anhydride on a vanadium phosphorus oxide surface (VPO) is representative of my work in heterogeneous catalysis.  Surprisingly, I found that O(1)=P on the VVOPO4 surface is the active center for initiating the VPO chemistry through the extraction of H from alkane C-H bonds.  This work not only sheds light on VPO chemistry but also demonstrates the importance of main group oxo in heterogeneous catalytic reactions.  I then proposed a series of organometallic molecules that activate C-H bonds through this unique mechanism.
In the area of electrocatalysis, I have studied the electrochemical oxygen evolution reaction (OER) of water and the oxygen reduction reaction (ORR) on metal-porphyrin-like centers incorporated into carbon nanostructures.  I discovered that the overpotential for OER and ORR can be reduced by more than 0.30 V by the choice of the axial ligand.  Based on this discovery, I proposed two novel electrocatalysts for OER and ORR.


Biography

Dr. Mu-Jeng Cheng received his M.Sc. from National Tsing-Hua University, Hsinchu, Taiwan before moving to the California Institute of Technology, United States, where he obtained his Ph.D. under the supervision of Prof. William A. Goddard in 2012. After working in Prof. Goddard’s group for an additional year as a postdoc and member of the research staff, he joined the University of California at Berkeley and Lawrence Berkeley National Laboratory (Joint Center for Artificial Photosynthesis), as a postdoc under the joint-supervision of Prof. Alexis T. Bell and Prof. Martin Head-Gordon.  Starting from March 1st 2016, he joined the Department of Chemical Engineering, Tsinghua University, Beijing, as a tenure-track assistant professor and principal investigator.  Energy and industry related problems in heterogeneous catalysis, molecular catalysis, and electrochemical catalysis are the focus of his research, in which he uses computational approaches based on both quantum mechanics (density functional theory) and classics mechanics (reactive force field, ReaxFF) to study and design novel catalysts.



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