Our research is focused on the development and application of computational tools that can simulate heterogeneous catalytic systems important in the sustainable production of fuels, chemicals and materials. First principles quantum chemical methods are used together with microkinetic simulations to understand, design and control the atomic scale features of the catalyst and its reaction environment that govern the explicit molecular transformations that occur on and within catalysts for a wide range of different applications. This includes the sustainable conversion of biorenewables to fuels and chemicals, electrocatalysis for fuel cells and energy conversion devices, the activation of methane and light alkanes into fuel and chemical intermediates, the synthesis of pharmaceuticals and fine chemical intermediates and the catalytic removal of pollutants and waste. Ab initio quantum chemical, molecular dynamics and molecular reaction engineering methods are developed and used to tie catalyst structure to catalyst performance and aid in the design of a wide range of new catalytic materials including supported nanometer-sized metallic, bimetallic, and clusters and particles, mixed metal oxides, metal sulfides, microporous materials and hybrid inorganic/organic systems. Most of the work is carried out in direct collaboration with experimental collaborators to provide a strong synergy between theory and experiment to guide the development of catalytic materials. There are also strong ties and support from industry on projects to aid in the optimization of current catalytic processes and to help establish the potential for new catalytic conversion strategies.
- DuPont Young Faculty Award, 1997-2000
- Ford Motor Company Young Faculty Award 1998-2000
- NSF Faculty Early Career Development Award 1997-2001
- Distinguished Catalysis Scientist, Pacific Northwest Laboratories, March 2003
- Army Research Office – Top Performing Investigator, 2007
- Paul H. Emmett Award in Fundamental Catalysis, North American Catalysis Society
- R.H. Wilhelm Award in Chemical Reaction Engineering from the American Institute of Chemical Engineers 2007
- D. Hibbitts, Q. Tan, and M. Neurock, “Acidity of Hydroxides on Alloys of Noble Metals and Oxophilic Oxide Promoters such as Rh-ReOx”, J. Catal., 315, 48-58, 2014.
- Q. Zhu, S. L. Wegener, C. Xie, O. Uuche, M. Neurock, and T. J. Marks, “Sulfur as a Soft Oxidation for the Catalytic Conversion of Methane”, Nature Chemistry, 5, 2, 104, 2013.
- F. Calaza, M. Mahapatra, M. Garvey, M. Neurock, and W.T. Tysoe, “Disentangling Ensemble, Electronic and Coverage Effects on Alloy Catalysts: Vinyl Acetate Synthesis on Au/Pd(111)”, J. Catal., 312, 37-45, 2014.
- Chin, Y.H., C. Buda, M. Neurock, and E. Iglesia, “Consequences of Metal-Oxide Interconversion for C-H Bond Activation during CH4 Reactions on Pd Catalysts”, J. Am. Chem. Soc., 135 (41), 15425â€"15442, 2013.
- D. Hibbitts, B.T. Loveless, M. Neurock and E. Iglesia, “Mechanistic Role of Water on the Rate and Selectivity of Fischer-Tropsch Synthesis on Ruthenium Catalysts”, Angew. Chem. Int. Ed., 52, 47, 12273, 2013.
- I. X. Green, W. Tang, M. Neurock, and J. T. Yates, Jr., “Mechanistic Insights into the Partial Oxidation of Acetic Acid by O2 at the Dual Perimeter Sites of a Au/TiO2 Catalyst”, Faraday Disc., 162, 247-265, 2013.
- N. Partha, S. Hwang, W. Tang, M. Neurock, and A. Katz, “Catalytic Consequences of Open and Closed Grafted Al(III)-Calixarene Complexes: Hydride and Oxo Transfer Reactions”, Proc. of the National Academy, 110, 7, 2484-2489, 2013.
- B. Braunchweig, D. Hibbitts, M. Neurock, and A. Wieckowski, “Electrocatalysis: A Fuel Cell”, Catal. Today, 202, 197-209, 2013.
- M. Chia, M. A. Haider, M. Neurock, and J. A. Dumesic, “Mechanistic Insights into Ring Opening and Decarboxylation of 2-Pyrones in Liquid Water and Tetrahydrofuran Solvents”, J. Am. Chem. Soc., 135, 15, 5699-5708, 2013.
- I. X. Green, W. Tang, M. Neurock, and J.T. Yates, Jr., “Spectroscopic Observation of Dual Catalytic Sites During Oxidation of CO on a Au/TiO2 Catalyst”, Science, 333, 6043, 736-739, 2011.
- B. N. Zope, D. Hibbitts, M. Neurock, R. J. Davis, “Reactivity of the Gold/Water Interface During Selective Oxidation Catalysis”, Science, 330, 6000, 74-78, 2010.
- M. Ide, B. Hao, M. Neurock, and R.J. Davis, “Mechanistic Insights on the Hydrogenation of a, b unsaturated Ketones and Aldehydes to Unsaturated Alcohols over Metal Catalysts”, ACS Catal.,2, 4, 671-683, 2012.
- M. Neurock, "Engineering Molecular Transformations for Sustainable Energy Conversion." M. Neurock. Ind. Eng. Chem. Res. 49, 10183, 2010.
- Rutger A. van Santen and Matthew Neurock, Molecular Heterogeneous Catalysis: A Mechanistic and Computational Approach, VCH-Wiley, Inc. 2006.