O2 Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts
The activation of O2 on metal surfaces is a critical process for heterogeneous catalysis and
materials oxidation. Fundamental studies of well-defined metal surfaces using a variety of …
materials oxidation. Fundamental studies of well-defined metal surfaces using a variety of …
Investigation of solid/vapor interfaces using ambient pressure X-ray photoelectron spectroscopy
Heterogeneous chemical reactions at vapor/solid interfaces play an important role in many
processes in the environment and technology. Ambient pressure X-ray photoelectron …
processes in the environment and technology. Ambient pressure X-ray photoelectron …
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 …
Unraveling the complexity of catalytic reactions via kinetic Monte Carlo simulation: current status and frontiers
M Stamatakis, DG Vlachos - Acs Catalysis, 2012 - ACS Publications
Over the past two decades, the necessity for predictive models of chemical kinetics on
catalytic surfaces has motivated the development of ab initio kinetic Monte Carlo (KMC) …
catalytic surfaces has motivated the development of ab initio kinetic Monte Carlo (KMC) …
Integrated operando X-ray absorption and DFT characterization of Cu–SSZ-13 exchange sites during the selective catalytic reduction of NOx with NH3
We investigate the Cu oxidation state and coordination environment in copper-exchanged
chabazite (Cu–SSZ-13) under operando conditions representative of NOx selective catalytic …
chabazite (Cu–SSZ-13) under operando conditions representative of NOx selective catalytic …
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 …
Partial and complete reduction of O2 by hydrogen on transition metal surfaces
The metal-catalyzed reduction of di-oxygen (O2) by hydrogen is at the heart of direct
synthesis of hydrogen peroxide (HOOH) and power generation by proton exchange …
synthesis of hydrogen peroxide (HOOH) and power generation by proton exchange …
Theoretical studies of potential‐dependent and competing mechanisms of the electrocatalytic oxygen reduction reaction on Pt (111)
This way ORR that: Theoretical investigations on the oxygen reduction reaction (ORR)
mechanism using first‐principles quantum chemistry are presented. Explicit analysis of …
mechanism using first‐principles quantum chemistry are presented. Explicit analysis of …
Theoretical investigations of the oxygen reduction reaction on Pt (111)
Computational modeling can provide important insights into chemical reactions in both
applied and fundamental fields of research. One of the most critical processes needed in …
applied and fundamental fields of research. One of the most critical processes needed in …
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 …