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  English.dicp.cas.cn    Posted:2019-06-28
Lecture: Inverse Molecular Design of Green Catalysts for Biomass Conversion

Lecture: Inverse Molecular Design of Green Catalysts for Biomass Conversion
Time:June 28th, 2019, 9:00 am
Venue:Conference Room on the First Floor, Energy Building A
Lecturer:Prof. Dequan Xiao, University of New Haven, USA



Owing to the development in modern theoretical and computational chemistry (e.g., density functional theory), predicting molecular properties using accurate and efficient quantum chemistry methods becomes more and more practical. As a consequence, inverse molecular design approaches based on quantum chemistry have emerged as an attractive computational approach to take on the challenges in materials discovery.

First, through the collaboration with the Green Chemistry and Green Engineering Center at Yale University, we explored the theoretical limits of reaction conditions for the hydrogenation and hydrogenolysis of biomass model compounds, using quantum chemistry calculations based on density function theory. Our results showed that thermodynamically it is indeed possible to design green hydrogenation catalysts that can work at the mildest conditions for converting biomass molecules into value-added chemicals.1 The thermodynamic study also helped us to understand the selectivity of an existing Cu-doped hydrotalciate catalyst in experiments.2 Second, we developed a new inverse molecular design method based on tight-binding electronic structure theory to search for novel hydrogenation catalysts. In this presentation, I will introduce the history of inverse molecular design method developed in my laboratory, based on the tight-binding electronic structure theory and the scheme of linear-combination-of-atomic-potential (called TB-LCAP). Our approach of inverse molecular design aims at searching for optimum points on the hypersurfaces defining the property-structure relationships, and then mapping out the molecular structures at the optimum points, leading to enhanced efficiency and success rate for materials discovery. We have applied the TB-LCAP inverse design method to successfully design nonlinear optical materials and dye-sensitized solar cells. Our results indicate that the inverse molecular design approach could be a useful tool to search for promising green heterogeneous catalysts for converting lignocellulosic biomass into value-added chemicals such as liquid fuels.


Dr. Dequan Xiao joined the faculty of the University of New Haven in August 2013. He earned his Bachelor and Master degrees at Sichuan University and got his PhD degree in Duke University. Dr. Xiao got the tenure of the University of New Haven in 2019. He is the director of Center for Integrative Materials Discovery. And he holds the title of the “Beckman professor”. His research interest is focused on developing new theoretical and computational chemistry methods based on quantum chemistry and statistical mechanics to study energy transfer, nonlinear optics, and catalysis for the applications in renewable energy science, soft condensed matters, and biophysics.

Contact: ZHANG Xiaochen Zhang, DNL0603
Phone: 84379798



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