First-principles-based multiscale modelling of heterogeneous catalysis
First-principles-based multiscale models are ever more successful in addressing the wide
range of length and time scales over which material–function relationships evolve in …
range of length and time scales over which material–function relationships evolve in …
Surface science under reaction conditions: CO oxidation on Pt and Pd model catalysts
MA Van Spronsen, JWM Frenken… - Chemical Society …, 2017 - pubs.rsc.org
Platinum and palladium are frequently used as catalytic materials, for example for the
oxidation of CO. This is one of the most widely studied reactions in the field of surface …
oxidation of CO. This is one of the most widely studied reactions in the field of surface …
Photocatalytic CO2 Reduction: A Review of Ab Initio Mechanism, Kinetics, and Multiscale Modeling Simulations
Climate change has prompted scientists to search for possible ways of reducing CO2
emissions or even capturing it from the atmosphere. Catalytic reduction of CO2 into value …
emissions or even capturing it from the atmosphere. Catalytic reduction of CO2 into value …
Progress in accurate chemical kinetic modeling, simulations, and parameter estimation for heterogeneous catalysis
Chemical kinetic modeling in heterogeneous catalysis is advancing in its ability to provide
qualitatively or even quantitatively accurate prediction of real-world behavior because of …
qualitatively or even quantitatively accurate prediction of real-world behavior because of …
In situ characterization of catalysis and electrocatalysis using APXPS
Taking 50 years of effort, ambient pressure X-ray photoelectron spectroscopy (APXPS) has
become a useful characterization tool for studies in heterogeneous catalysis and …
become a useful characterization tool for studies in heterogeneous catalysis and …
[HTML][HTML] Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges
M Pineda, M Stamatakis - The Journal of Chemical Physics, 2022 - pubs.aip.org
Kinetic Monte Carlo (KMC) simulations in combination with first-principles (1p)-based
calculations are rapidly becoming the gold-standard computational framework for bridging …
calculations are rapidly becoming the gold-standard computational framework for bridging …
Ab initio thermodynamics and first-principles microkinetics for surface catalysis
K Reuter - Catalysis Letters, 2016 - Springer
Ab initio thermodynamics and first-principles microkinetic simulations have become
standard tools in research on model catalysts. Complementing dedicated in situ experiments …
standard tools in research on model catalysts. Complementing dedicated in situ experiments …
Perspective on theoretical methods and modeling relating to electro-catalysis processes
Electro-catalysis is expected to be a promising clean alternative for energy conversion, and
the search for effective and stable electro-catalysts is fundamental. Theoretical calculations …
the search for effective and stable electro-catalysts is fundamental. Theoretical calculations …
Evolution and enabling capabilities of spatially resolved techniques for the characterization of heterogeneously catalyzed reactions
The development and optimization of catalysts and catalytic processes requires knowledge
of reaction kinetics and mechanisms. In traditional catalyst kinetic characterization, the gas …
of reaction kinetics and mechanisms. In traditional catalyst kinetic characterization, the gas …
Progress in non-intrusive laser-based measurements of gas-phase thermoscalars and supporting modeling near catalytic interfaces
J Mantzaras - Progress in Energy and Combustion Science, 2019 - Elsevier
Heterogeneous and combined hetero-/homogeneous chemical processes have attracted
increased attention in many energy conversion systems, which include large-scale power …
increased attention in many energy conversion systems, which include large-scale power …