Professsor Matthew Neurock

CSENG Chemical Eng & Mat Sci
College of Science & Engineering
Twin Cities
Project Title: 
First-Principles Simulation Analyses of the Catalytic Pathways in the Conversion of Renewable and Non-Renewable Feedstocks to Chemicals and Fuels

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:

Modeling reaction kinetics and product distribution of polyethylene (PE) and polypropylene (PP) pyrolysis.

  • 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
  • Proton and electron transfer theories and their applications in homogeneous electrochemical C-H activation for N-containing complex molecules
  • Mechanistic investigation on the role of the electrode surface and its application into heterogeneous electrochemical C-H activation for the selective oxidation of benzyl alcohol
  • Mechanistic study of the rapid alternating polarity (rAP) technique and its application in electrochemical thiophene reduction
  • Modeling of catalytic condensers and their applications in energy catalysis
  • Catalytic hydrogenation of CO2 to methanol over supported bifunctional metal-Lewis acid site catalysts in metal organic frameworks (MOFs).
  • Modeling of catalysts for decarbonization processes
  • Modeling complex environments and reaction networks involved in the pyrolytic and catalytic conversion of cellulose to oxygenates

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

Project Investigators

Ashwin Chemburkar
Thomas Chen
Jinbin Chen
Rajat Daga
Ulrick Gaillard
Sahithi Gorthy
Kaida Liu
Vineet Maliekkal
Professsor Matthew Neurock
Huy Nguyen
Roshan Ashokbhai Patel
Nhu Quach
Chotitath Sanpitakseree
Mayank Tanwar
Ciara Tyler
Sagar Udyavara
Alexander von Rueden
Shengzhuo Wang
Ziwei Wang
Professor Stuart Winikoff
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