The Neurock research group focuses on the development and application of computational tools to simulate heterogeneous catalytic systems important in the sustainable production of fuels, chemicals, and materials. We use a multi-scale approach, combining first-principle methods and molecular dynamics simulations along with microkinetic models to understand, design, and control the atomic scale catalyst features and the reaction environment that govern molecular transformations for a wide range of applications.
Our areas of research include:
1. Electrocatalysis (Heterogeneous and Homogeneous)
2. Nanoporous Catalysts
3. Biomass and Plastics Pyrolysis
4. Solvent Effects in Electrochemical systems
5. Metal and Metal Oxide Catalysts
6. Development and Application of Kinetic Monte Carlo simulations
Image References:
(1) Mellmer, M. A.; Sanpitakseree, C.; Demir, B.; Ma, K.; Elliott, W. A.; Bai, P.; Johnson, R. L.; Walker, T. W.; Shanks, B. H.; Rioux, R. M.; Neurock, M.; Dumesic, J. A. Nat. Commun. 2019, 10 (1), 1132.
(2) Maliekkal, V.; Maduskar, S.; Saxon, D. J.; Nasiri, M.; Reineke, T. M.; Neurock, M.; Dauenhauer, P. ACS Catal. 2019, 9 (3), 1943–1955.
(3) Peters, B. K.; Rodriguez, K. X.; Reisberg, S. H.; Beil, S. B.; Hickey, D. P.; Kawamata, Y.; Collins, M.; Starr, J.; Chen, L.; Udyavara, S.; Klunder, K.; Gorey, T. J.; Anderson, S. L.; Neurock, M.; Minteer, S. D.; Baran, P. S. Science (80-. ). 2019, 363 (6429), 838 LP – 845.
