| Research
Interests
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
Neurock,
M.; Wasileski, S.A.; Mei, D. "From first principles
to catalytic performance: tracking molecular transformations"
Chem. Eng. Sci., 59, 4703-4714 (2004).
Tai, J.;
Ge, Q.; Davis, R.J.; Neurock, M. "Adsorption of
CO2 on Model Surfaces of Cesium Oxides Determined from
First Principles" J. Phys. Chem. B, 108,
16798-16805 (2004).
Janik, M.J.;
Davis, R.J.; Neurock, M. "A First Principles Analysis
of the Location and Affinity of Protons in the Secondary
Structure of Phosphotungstic Acid" J. Phys. Chem.
B, 108, 12292-12300 (2004).
Mei, D.;
Ge, Q.; Neurock, M.; Kieken, L.; Lerou, J. "First-principles-based
kinetic Monte Carlo simulation of nitric oxide decomposition
over Pt and Rh surfaces under lean-burn conditions".
Mol. Phys., 102, 361-369 (2004).
Saeys, M.;
Thybaut, J.W.; Neurock, M.; Marin, G.B. "Kinetic
models for catalytic reactions from first principles:
benzene hydrogenation", Mol. Phys., 102,
267-272 (2004).
Ge, Q.;
Neurock, M.. "Structure Dependence of NO Adsorption
and Dissociation on Platinum Surfaces" J. Amer.
Chem. Soc. 126, 1551-1559 (2004).
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