My research focuses on the development of molecular simulation and first-principles methods and their application to the study of catalysis and separation in complex synthetic and natural systems.
My current research includes the investigation of catalytic systems containing high degrees of configurational diversity for parts not directly connected to the active sites: enzyme-like substrates that can adapt to the reacting species; 3-dimensional framework catalysts (zeolites and MOFs) that “recognize” molecules; and complex solvents with hydrophobic and hydrophilic domains.The beauty as well as the challenges of these systems arise from the fact that parts surrounding the active sites bestow much of the selectivity via non-covalent interactions. As a result, new tools and methods need to be developed to incorporate the sampling of phase space with the modeling of the reaction itself. Improved understanding in these areas may unlock the ability to select the optimal solvent system or 3-D framework structure based on the desired reaction, or to design enzyme-like, ultra-efficient catalysts using abundant elements, which will lead to significant gains in yields and selectivity for a wide range of reactions in the production of fuels and chemicals.
Learn more at http://che.umass.edu/faculty/peng-bai
Post-doc, University of Minnesota, 2018
Ph.D., University of Minnesota, 2014
B.Sc., Tsinghua University, 2009