• AIChE Richard H. Wilhelm Award (2008)
• North American Catalysis Society Paul H. Emmett Award in Fundamental Catalysis (2005)
• Ford Young Faculty Award (1998)
• NSF Career Young Faculty Development Award (1997)
• DuPont Young Faculty Award (1998)

Our research program is focused on modeling the atomic features and molecular phenomena that govern catalysis and materials processing. We are using computational chemistry and molecular reaction modeling to examine the properties and performance for a wide range of different material including metals, bimetallics, metal oxides and zeolites for their use as heterogeneous catalysis, catalytic electrodes for fuel cells, and magnetic materials for memory device fabrication. The performance of these materials depends on their atomic surface structure and composition. The chemistry and kinetics at a solid-fluid interface are controlled by chemical bonding between the adsorbates and the surface as well as the environment at the active site.

We are developing a suite of tools that enable us to understand adsorbate-surface interactions and quantify the energetics of elementary reaction steps. This information is used to simulate the vast array of competing elementary surface steps, follow the temporal surface structure, and model material performance. We are therefore able to tie tunable atomic structural and compositional levers to the overall process chemistry or device performance. This provides a framework whereby we can begin to manipulate the atomic scale features (defect sites, alloys, supports solvents) toward the design of new materials. The computational tools that we are using/developing range from ab initio density functional theory and ab initio molecular dynamics methods to calculate the detailed electronic structure to first-principles based kinetic Monte Carlo simulation in order to follow the reaction kinetics.

We are currently examining a number of industrially relevant catalytic chemistries including the selective hydrogenation of oxygenates, the selective hydrogenation of alkynes, vinyl acetate synthesis, Fischer-Tropsch synthesis, methanol fuel cells, lean burn NOx reduction, oxychlorination of olefins, amination of alcohols, and olefin epoxidation. In addition, we are also looking at the processing of giant magnetoresistant materials for memory fabrication.

Selected Publications

Molecular Heterogeneous Catalysis: A Mechanistic and Computational Approach, Authors: Rutger A. van Santen and Matthew Neurock, VCH-Wiley, Inc. 2006.

Janik, M.J., J. Macht, E. Iglesia, and M. Neurock, “Correlating Acid Properties and Catalytic Function: A First-Principles Analysis of Alcohol Dehydration Pathways on Polyoxometalates” J. Phys. Chem. C., 113, 5, 1872-1885, 2009.

Janik, M.J., C.D. Taylor, and M. Neurock, Oxygen reduction reaction mechanism over Pt(111) from periodic density functional theory: Potential dependence of the activation barrier for the first reduction step, J. Electrochem. Soc., 156, 1, B126-B135, 2009.

Neurock, M., M. Janik, and A. Wieckowski, A First Principles Comparison of the Mechanism and Site Requirements for the Electrocatalytic Oxidation of Methanol and Formic Acid over Pt, Farad. Trans., 140, 1, 363-378, 2008.

Macht J., M. J. Janik, M. Neurock and E. Iglesia, ” Mechanistic Consequences of Composition in Acid Catalysis by Polyoxometalate Keggin Clusters”, J. Am. Chem. Soc., 130, 31, 10369-10379, 2008.

Taylor, C.D., R.G. Kelly, and M. Neurock, First-principles predictions of equilibrium potentials for the electrochemical activation of water by a series of transition and precious metals, J. Electro. Soc., 154 (12): F217-F221 2007.

Janik, M.J., C.D. Taylor, and M. Neurock, “First Principles Analysis of the Electrocatalytic Oxidation of Methanol and Carbon Monoxide”, Topics in Catal., 46, 306-319, 2007.

Ge, Q., and M. Neurock, "CO Adsorption and Dissociation over Stepped Co Surfaces", J. Phys. Chem. B, 110 (31), 15368-15380, 2006.

Mei, D., Priyam A. Sheth, Matthew Neurock C. M. Smith, "First-Principles Based Kinetic Monte Carlo Simulation of the Selective Hydrogenation of Acetylene over Pd(111)", J. Catal., 242, 1, 1-15, 2006.

Janik, M. J., R.J. Davis, and M. Neurock, “A Quantum Chemical Study of Teriary Carbenium Ions in Acid Catalyzed Hydrocarbon Conversions over Phosphotungstic Acid, Catal. Today, 116 (2): 90-98, 2006.

Taylor, C.D., S. A. Wasileski, J. Fanjoy, J.S. Filhol, M. Neurock, First Principles Reaction Modeling of the Electrochemical Interface: Consideration and Calculation of a Tunable Surface Potential from Atomic and Electronic Structure", Phys. Rev. B, 73, 165402, 2006.

Filhol, J. S., and M. Neurock, “First-Principles Elucidation of the Electrochemical Activation of Water over Pd”, Angew. Chemie Internation (Frontispiece), 45, 3, 402 – 406 and Angewandte Chemie German Ed., 118, 3, 416 – 420, 2006.

Cao, D., Lu, G,-Q., A. Wieckowski, S.A. Wasileski, and M. Neurock, Mechanisms of Methanol Decomposition on Platinum: A Combined Experimental and Ab Initio Approach, J. Phys. Chem. B., 109 (23): 11622-11633, 2005.

Stacchiola, D., F. Calaza, L. Burkholder, A. Schwabacher, M. Neurock and W. T. Tysoe, "Elucidation of the Reaction Mechanism for the Catalytic Synthesis of Vinyl Acetate by Pd", Angew. Chemie Int. Ed., 44 (29): 4572-4574 2005.

Neurock, M., "Perspectives on First-Principles Elucidation and the Design of Active Sites", J. Catal., 216 (1-2): 73-88, 2003.