A practical guide to surface kinetic Monte Carlo simulations
This review article is intended as a practical guide for newcomers to the field of kinetic Monte
Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for …
Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for …
[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 …
A comparative study of CO catalytic oxidation on the single vacancy and di-vacancy graphene supported single-atom iridium catalysts: A DFT analysis
Engineering of high-performance catalysts is of great importance for reducing the
greenhouse gas emission by the electrocatalytic oxidation of CO. Single-atom-catalysts …
greenhouse gas emission by the electrocatalytic oxidation of CO. Single-atom-catalysts …
Theoretical approach to predict the stability of supported single-atom catalysts
Heterogeneous single-atom catalysts involve isolated metal atoms anchored to a support,
displaying high catalytic performance and stability in many important chemical reactions. We …
displaying high catalytic performance and stability in many important chemical reactions. We …
Kinetic modelling of heterogeneous catalytic systems
M Stamatakis - Journal of Physics: Condensed Matter, 2014 - iopscience.iop.org
The importance of heterogeneous catalysis in modern life is evidenced by the fact that
numerous products and technologies routinely used nowadays involve catalysts in their …
numerous products and technologies routinely used nowadays involve catalysts in their …
Exploring different reaction mechanisms for oxidation of CO over a single Pd atom incorporated nitrogen-doped graphene: A DFT study
MD Esrafili, S Asadollahi - Applied Surface Science, 2019 - Elsevier
Single-metal catalysts have attracted particular interests in recent years due to their
outstanding catalytic activity in CO oxidation reaction. In the present study, periodic DFT …
outstanding catalytic activity in CO oxidation reaction. In the present study, periodic DFT …
Adsorbate entropies with complete potential energy sampling in microkinetic modeling
The influence of different approximations on adsorbate entropies is investigated for density
functional theory based mean-field kinetic modeling. Using CO oxidation over Pt (111) as a …
functional theory based mean-field kinetic modeling. Using CO oxidation over Pt (111) as a …
Multiscale Study of the Mechanism of Catalytic CO2 Hydrogenation: Role of the Ni(111) Facets
The molecular mechanism of CO2 hydrogenation on a Ni (111) surface has been thoroughly
investigated by means of periodic density functional theory calculations, including …
investigated by means of periodic density functional theory calculations, including …
Scaling relations and kinetic Monte Carlo simulations to bridge the materials gap in heterogeneous catalysis
Scaling relations combined with kinetic Monte Carlo simulations are used to study catalytic
reactions on extended metal surfaces and nanoparticles. The reaction energies are …
reactions on extended metal surfaces and nanoparticles. The reaction energies are …
Manufacturing Single‐Atom Alloy Catalysts for Selective CO2 Hydrogenation via Refinement of Isolated‐Alloy‐Islands
Single‐atom alloy (SAA) catalysts exhibit huge potential in heterogeneous catalysis.
Manufacturing SAAs requires complex and expensive synthesis methods to precisely control …
Manufacturing SAAs requires complex and expensive synthesis methods to precisely control …