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 and chemicals are based on catalytic processes that convert renewable, non-renewable resources as well as exhaust streams such as CO2. 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). In addition to these catalytic conversion processes, there has also been a tremendous research interest in the development of mediators which act as co-catalysts promoting selective redox processes occurring in electrocatalytic systems especially for synthesis of organic intermediates. While there have been a number of advances in the development of novel processes and catalytic materials or co-catalytic molecules that can carry out these conversions, their efficiencies are far too low to be viable strategies. 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 non-renewable resources will inevitably require a more in-depth understanding of how the specific atomic structure of the catalyst and its complex reaction environment influence catalytic performance.

These researchers are developing structure-property relationships for a number of processes important in the conversion of renewable and non-renewable resources as well as synthesis of organic molecules. In this work, they will use first-principles theoretical calculations to examine:

  • Selective catalytic conversion of biomass-derived chemical intermediates and oxygenates
  • Electrocatalytic routes for chemical transformations of CO2 and other chemical feedstocks to chemical intermediates and fuel precursors
  • Modeling reaction environment dependent complex reaction networks in cellulose pyrolysis
  • Modeling reaction kinetics and product distribution of polyethylene (PE) and polypropylene (PP) pyrolysis
  • Zeolite systems for conversion of gasifiable carbon feedstocks

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

Project Investigators

Ashwin Chemburkar
Thomas Chen
Jinbin Chen
Sahithi Gorthy
Vineet Maliekkal
Professsor Matthew Neurock
Roshan Ashokbhai Patel
Chotitath Sanpitakseree
Mayank Tanwar
Sagar Udyavara
Alexander von Rueden
Ziwei Wang
Professor Stuart Winikoff
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