Soiree

TYC Soiree

Catalytic processes for CO2 transformation to added-value materials

Thursday 25 March 2021
Time: 15:00 - 16:30 GMT
Contact: Devis Di Tommaso

***Click on the title of the talk to view the recording***

Machine-enabled inverse design of heterogeneous catalysts and their synthesizability

Yousung Jung - KAIST

Discovery of a new material with desired properties is the ultimate goal of materials research.  A promising way to significantly accelerate the latter process is to incorporate all available knowledge and data to plan the synthesis of the next material.  In this talk I will present several directions to use informatics to efficiently explore materials chemical space focusing on catalysts design.  I will first describe methods of machine learning for fast and reliable predictions of materials properties that can replace density functional caluculations, an essential component needed for large scale materials design.  With these tools in place for property evaluation, I will next present several frameworks that we have recently developed to allow generative inverse design of inorganic materials with optimal target properties, either in the compositional space or structural space.  I will finally discuss several challenges and opportunities that lie ahead for further developments of accelerated materials platform, including synthesizability of inorganic crystals.

Bio: Yousung Jung received the Ph.D. in Theoretical Chemistry from University of California, Berkeley with Martin Head-Gordon.  After a postdoctoral position at Caltech with Rudy Marcus, he joined the faculty at KAIST in 2009.  His research interests involve electronic structure theory, statistical modeling, and machine learning to develop efficient methods for fast and accurate simulations of complex molecular and materials systems, and their applications towards the understanding and inverse design problems in chemistry and materials science.  He is the recipient of Pole Medal (2018, Asia-Pacific Association of Theoretical and Computational Chemists), Korean Chemical Society Young Physical Chemist Award (2017), Chemical Society of Japan Distinguished Lecturship Award (2015), and KCS-Wiley Young Chemist Award (2013).

 

New strategies for CO2 utilization: Redox neutral electrosynthesis into dimethyl carbonate and nitrate coupling into glycine

Ki Tae Nam - Seoul National University

The electrochemical CO2 reduction reaction (eCO2RR) to value-added products is a promising approach for the CO2 utilization. The reduction products from eCO2RR are inevitably limited to CO, HCOOH, C2H4, and so on. In this talk, new strategies for CO2 utilization of our group will be discussed.

Lowering the anodic overpotential and designing the membrane-separated system are also important determinants of the overall efficiency. We explored the possibility of using counterintuitive redox-neutral reactions in eCO2RR, to expand the product scope with higher efficiency. We combined three redox cycles in undivided cell so that the input electrons do not settle in CO2, but continue to flow through the electrolyte. The mechanistic study clearly shows that the formation of methoxide intermediates and the cyclic regeneration of the homogeneous Pd-catalyst by in-situ generated oxidants are important.

In later part of the talk, the C-N bonding for glycine synthesis will be discussed. We developed a new electrochemical method for synthesizing a C-N bond-containing molecule avoiding usage of cyanide and amines by harnessing nitrate(NO3-) as the nitrogen source in aqueous electrolyte. In addition, we utilized oxalic acid as carbon source which can be obtained from electrochemical conversion of CO2, so that our approach can provide a new route for the utilization of anthropogenic CO2 and nitrate wastes which are causing serious environmental problems including global warming and eutrophication.

Bio: Prof Ki Tae Nam is a professor in the materials science and engineering at Seoul National University since 2010. His lab page can be found at www.nkitae.org. He obtained the PhD at MIT by studying the virus based battery which was entitled as the best PhD thesis award in 2007 and for the Postdoc, studied the biomimetic peptoid assembly at the Lawrence Berkeley National Laboratory. Recently, his groups is working on the enzyme mimetic catalysts for the water oxidation and CO2 electrochemical reduction.

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