Microkinetic modeling: a tool for rational catalyst design
AH Motagamwala, JA Dumesic - Chemical Reviews, 2020 - ACS Publications
The design of heterogeneous catalysts relies on understanding the fundamental surface
kinetics that controls catalyst performance, and microkinetic modeling is a tool that can help …
kinetics that controls catalyst performance, and microkinetic modeling is a tool that can help …
Density functional theory for transition metals and transition metal chemistry
CJ Cramer, DG Truhlar - Physical Chemistry Chemical Physics, 2009 - pubs.rsc.org
We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
Diesel oxidation catalysts
A Russell, WS Epling - Catalysis Reviews, 2011 - Taylor & Francis
The diesel oxidation catalyst (DOC) has been part of diesel exhaust systems since
regulations were introduced to limit the amount of harmful emissions released to the …
regulations were introduced to limit the amount of harmful emissions released to the …
Controlling morphologies and tuning the related properties of nano/microstructured ZnO crystallites
XG Han, HZ He, Q Kuang, X Zhou… - The Journal of …, 2009 - ACS Publications
In this paper, we successfully synthesized three kinds of typical ZnO micro/nanocrystallites
including flakes, columns, and pyramids by means of different facile wet chemical routes …
including flakes, columns, and pyramids by means of different facile wet chemical routes …
A review of NO x storage/reduction catalysts: mechanism, materials and degradation studies
The catalytic removal of nitrogen oxides (NOx) from lean-burn exhaust emissions is one of
the major challenges in environmental catalysis. Among the NOx emission control …
the major challenges in environmental catalysis. Among the NOx emission control …
Understanding trends in catalytic activity: the effect of adsorbate–adsorbate interactions for CO oxidation over transition metals
LC Grabow, B Hvolbæk, JK Nørskov - Topics in Catalysis, 2010 - Springer
Using high temperature CO oxidation as the example, trends in the reactivity of transition
metals are discussed on the basis of density functional theory (DFT) calculations. Volcano …
metals are discussed on the basis of density functional theory (DFT) calculations. Volcano …
Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (1 1 1)
The coverage of surface adsorbates influences both the number and types of sites available
for catalytic reactions at a heterogeneous surface, but accounting for adsorbate–adsorbate …
for catalytic reactions at a heterogeneous surface, but accounting for adsorbate–adsorbate …
Experimental and kinetic study of NO oxidation on model Pt catalysts
Modeling and experimental studies on model Pt/Al2O3 and Pt/BaO/Al2O3 catalysts are
performed to elucidate the kinetics of NO oxidation, which is a key step during the lean …
performed to elucidate the kinetics of NO oxidation, which is a key step during the lean …
NO oxidation activity of Ag-doped perovskite catalysts
Ag-doped perovskite catalysts (La 1− x Ag x MnO 3) prepared by the citric acid method were
investigated for the catalytic oxidation of NO. Compared to LaMnO 3, La 1− x Ag x MnO 3 …
investigated for the catalytic oxidation of NO. Compared to LaMnO 3, La 1− x Ag x MnO 3 …
Thermodynamics of environment-dependent oxygen chemisorption on Pt (111)
The reactivity of heterogeneous metal catalysts can be a strong function of the coverage of
adsorbates. For example, Pt-catalyzed NO oxidation to NO2 requires high concentrations of …
adsorbates. For example, Pt-catalyzed NO oxidation to NO2 requires high concentrations of …