Professsor Matthew Neurock

Many of the current technologies proposed for the sustainable production of fuels, chemicals, pharmaceuticals, and materials are based on catalytic processes that convert renewable, non-renewable resources as well as exhaust streams, such as CO₂ into value-added chemical intermediates. These include the catalytic conversion of natural gas, lignocellulose, and CO₂ to fuel precursors and platform chemicals via use of either thermal or electrical energy (electrocatalysis). Recent catalytic efforts have gone back to examine how biology and nature carry out such catalytic oxidation and reductive transformations and have recognized the importance of mediators which are cocatalysts that work together with enzymes to selectively carry out such transformations. As a result, there is a very strong and growing interest to develop mediators to aid in the catalytic oxidation and reduction reactions carried out by heterogeneous, homogeneous, and electrocatalysts. While there have been a number of advances in the development of novel processes, catalytic materials and co-catalytic mediators that can carry out these conversions, their efficiencies are far too low to be viable strategies to be used in the production of fuels, chemicals or pharmaceuticals. The catalytic efficiencies are governed by the catalyst’s ability to actively and selectively carry out specific and precise molecular transformations. The ability to tune these materials for the efficient conversion of renewable and nonrenewable resources will inevitably require a more detailed understanding of how the specific atomic structure of the catalyst and its complex reaction environment influence catalytic performance.

These researchers have been working on the development of new atomistic and electronic structure simulations methods and their application to understanding the complex catalytic environments and developing structure-property relationships for a number of processes important in the conversion of renewable and non-renewable resources and the synthesis of organic molecules. They use first-principles theoretical calculations and develop novel molecular simulation methods to examine:

• Selective catalytic conversion of biomass-derived chemical intermediates and oxygenates into value-added chemical intermediates
• Electrocatalytic routes to convert CO2 and other chemical feedstocks to chemical intermediates and fuel precursors
• Sustainable catalytic/electrocatalytic synthesis strategies using mediators
• Mechanistic investigation into the role of the electrode surface and its application into heterogeneous electrochemical C-H activation for the selective oxidation of benzyl alcohols
• Mechanistic study of the rapid alternating polarity (rAP) technique and its application in selective electrochemical reactions
• Modeling of catalytic condensers and their applications in energy catalysis
• Modeling of catalysts for decarbonization processes
• Modeling Distorted UiO-66 During Hydration and Dehydration
• Modeling reaction kinetics and product distribution of polyethylene (PE) and polypropylene (PP) pyrolysis
• Mechanistic insights into potential driven aqueous-phase Pt-catalyzed hydrogenation
• Mechanistic investigation into the role of N-heterocyclic carbene (NHC) ligands in interfacial electro-catalytic environments
• Mechanistic insights into the impact of sodium pyruvate on the electrochemical reduction of NAD+ biomimetics
• Electrochemical hydrogen isotope exchange on pharmaceutical compounds with the assistance of mediator and thiol-based catalysts
• Developing up-to-date generalized Kinetic Monte Carlo (KMC) Simulation code
• Modeling reaction kinetics and product distribution of polyvinyl chloride (PVC) pyrolysis 

All of these reactions are carried out in complex environments that need MSI resources.