(646g) Design Heterogenous Catalysts for Developing Lignin Conversion Processes Guided By Inverse Molecular Design Theory

Designing sustainable heterogenous catalysts is the key for developing chemical processes to convert lignin into value-added chemicals such as biofuels. However, catalyst design remains a grand challenge in computation or experiment, due to the vast numbers of possible variables (e.g., chemical compositions and particle size of catalytic domains) in the chemical space of catalytic structure. In this work, we demonstrate an effective integrative approach of heterogenous catalyst design, guided by the inverse molecular design theory in the framework of tight-binding electronic structure theory [J. Phys. Chem. 123(46), 2019, 10019]. The inverse molecular design (IMD) theory aims at searching for optimum catalytic properties using deterministic optimization techniques along the hypersurface of catalysis-structure, and then mapping out the catalytic structures at the optimum points, leading to a very efficient way to accelerate catalyst design. By this approach, we designed a novel CuFeZn alloy catalyst for converting lignin into value-added chemicals via hydrogenation. By catalyst characterizations and reaction analysis in experiments, the designed catalyst was verified with significantly improved activity compared to the reference Cu catalyst. This degraded lignin products can be used for biofuel production via hydrodeoxygenation. Our results indicated that the inverse molecular design approach is a promising artificial intelligent solution to accelerate the search of optimum catalysts for converting lignin to value-added chemicals. In addition, we will explore the principle of designing dehydrogenation catalysts for H₂ production from lignin derived chemicals guided by the inverse molecular design approach.