Prof. Shenggang Li specializes in computational catalysis, employing first-principles simulations, density functional theory (DFT), and artificial intelligence to design and optimize catalysts for sustainable chemical processes. His research primarily targets CO₂ hydrogenation to methanol, oxidative coupling of methane, and biomass valorization. His work on In₂O₃-based catalysts has led to significant advancements in CO₂-to-methanol conversion, providing industrially relevant solutions for carbon dioxide utilization. He has also developed bifunctional catalysts for direct CO₂ hydrogenation to gasoline, olefins, aromatics, and higher alcohols, some of which are currently in pilot-scale testing. His computational methodologies assist in the rational design of platinum-tungsten oxide catalysts for biomass conversion, improving efficiency and selectivity. His interdisciplinary approach, integrating quantum chemistry and machine learning, accelerates catalyst discovery and optimization. His innovations contribute to green chemistry, renewable energy, and sustainable industrial practices, making a profound impact on the field of computational catalysis.
Publication Top Notes:
Effects of oxygen vacancy formation energy and Pt doping on the CO2 hydrogenation activity of In2O3 catalysts
Year: 2025
Engineering ZrO2–Ru interface to boost Fischer-Tropsch synthesis to olefins
Citations: 5
Microwave-Assisted Pyrolysis-A New Way for the Sustainable Recycling and Upgrading of Plastic and Biomass: A Review
Citations: 4
Computer-aided design of Pt/In2O3 single-atom catalysts for CO2 hydrogenation to methanol
Citations: 1
Li-promoted C3N4 catalyst for efficient isomerization of glucose into fructose at 50 °C in water
Citations: 3
Mechanism and structure-activity relationship of H2 and CO2 activation at the ZnO/Cu catalyst interface
Citations: 1
Tuning the selectivity of CO2 hydrogenation to alcohols by crystal structure engineering
Citations: 9
CO2-Assisted Dehydrogenation of Propane by Atomically Dispersed Pt on MXenes
Citations: 2
Molten-Salt Electrochemical-Assisted Synthesis of the CeO2-OV@GC Composite-Supported Pt Clusters with a Pt-O-Ce Structure for the Oxygen Reduction Reaction
Citations: 6
Corrigendum to “Understanding surface structures of In2O3 catalysts during CO2 hydrogenation reaction using time-resolved IR, XPS with in situ treatment, and DFT calculations”