Matthew NeurockMatthew Neurock

 

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.

Representative Publications

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

The Relation Between Adsorption and Solid Acid Acidity of Heterpolyacids. Janik, M. J., R.J. Davis, and M. Neurock, Catal. Today, 105 (1), 134-143, 2005.

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

The Effect of Pd-Ag Alloys on the Hydrogenation of Acetylene-Ethylene Mixtures: A Quantitative First Principle Study. Sheth, P. A., M. Neurock, and C.M. Smith, J. Phys. Chem. B., 109 (25): 12449-12466, 2005.

Anhydrous and Water-Assisted Proton Mobility in Phosphotungstic Acid. Janik, M., R.J. Davis, and M. Neurock, J. Am. Chem. Soc., 127 (14): 5238-5245, 2005.

First-Principles Based Kinetic Monte-Carlo Simulation of the Steady-State Decomposition of Nitric Oxide in Excess Dioxygen on Pt-Au(100) Alloy Model Surfaces. Kieken, L., M. Neurock, and D. Mei, J. Phys. Chem. B, 109(6); 2234-2244. 2005.

Multiscale Simulation of the Synthesis, Assembly and Properties of Nanostructured Organic/Inorganic Hybrid Materials. Cummings, P., S. Glotzer, J. Kieffer, C. McCabe, and M. Neurock, Journal of Computational and Theoretical Nanoscience, 1, 265-279, 2004.

A Periodic Density Functional Theory Analysis of CO Oxidation over Pt and Pt66.7%Ru33.3% (111) Surfaces. Desai, S. K., and M. Neurock, Electrochim. Acta, 48 (25-26), 3759-3773, 2003.

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

Structure dependence of NO adsorption and dissociation on platinum surfaces. Ge, Q., and M. Neurock, J. Am. Chem. Soc., 126 (5), 1551-1559, 2004.

A First Principles Investigation of Water Activation over PtRu Surfaces. Desai, S.K., and M. Neurock, Phys. Rev. B, 68, 075420, 2003.

Correlation of adsorption energy with surface structure: Ethylene adsorption on Pd surfaces. Ge, Q, and M. Neurock, Chem. Phys. Lett., 358, 5-6, 377-382, (2002).

Acetylene Hydrogenation over Pd(111). Sheth, P., S. Desai, and M. Neurock, J. Phys. Chem., J. Phys. Chem. B, 107 (9): 2009-2017, (2003).

Periodic Density Functional Theory Study of Methane Activation over La2O3: Activity of O2-, O-, O22-, Oxygen Point Defects, and Sr2+-Doped Surface Sites. Palmer, M., M. Neurock, and M. Olken, J. Am. Chem. Soc., 124(28), 8452-8461, (2002).

Theoretical Analysis of Reaction Paths in the Hydrogenolysis of Acetic Acid to Ethanol over Pd(111). V. Pallassana. and M. Neurock, J. Catal., 209, 289-305, 2002.

Ethylene Hydrogenation over Bimetallic Pd/Au(111) Surfaces: Application of Quantum Chemical Results and Dynamic Monte Carlo Simulation. Mei, D., E.W. Hansen, and M. Neurock, J. Phys. Chem. B, 107 (3): 798-810, 2003.

Periodic Density Functional Theory Analysis of Ethylene Dehydrogenation over Pd(111). Venkataraman, P.S., M. Neurock, V. S. Lusvardi, J. J. Lerou, D.D. Kragten and R.A. van Santen, J. Phys. Chem. B,106(7), 1656-1669, 2002.

The Importance of Transient States at Higher Coverages in Catalytic Reactions. M. Neurock, P.S. Venkataraman, and R.A. van Santen. J. Am. Chem. Soc. 2000. 122(6): 1150-1153.

DFT Analysis of Electronic Factors Governing Ethylene Hydrogenation and Dehydrogenation Activity of Pseudomorphic Pd(111)/M(111) [M=Re, Ru, Pd, and Au] Surfaces. P.S. Venkataraman and M. Neurock. J. Catal. (in Press April 2000).

Theoretical Density Functional Analysis of Maleic Anhydride Chemisorption on Pd(111), Re(0001) and Bimetallic PdML/Re(0001), PdML/Mo(110) Pseudomorhic Overlayers. P.S. Venkataraman, M. Neurock, and G.W. Coulston. J. Phys. Chem. 1999. 103(42): 8973-8983.