[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 …
Realistic multisite lattice-gas modeling and KMC simulation of catalytic surface reactions: kinetics and multiscale spatial behavior for CO-oxidation on metal (1 0 0) …
A realistic molecular-level description of catalytic reactions on single-crystal metal surfaces
can be provided by stochastic multisite lattice-gas (msLG) models. This approach has …
can be provided by stochastic multisite lattice-gas (msLG) models. This approach has …
[HTML][HTML] Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions
Ab initio kinetic Monte Carlo (KMC) simulations have been successfully applied for over two
decades to elucidate the underlying physico-chemical phenomena on the surfaces of …
decades to elucidate the underlying physico-chemical phenomena on the surfaces of …
Equivalence of on-lattice stochastic chemical kinetics with the well-mixed chemical master equation in the limit of fast diffusion
Well-mixed and lattice-based descriptions of stochastic chemical kinetics have been
extensively used in the literature. Realizations of the corresponding stochastic processes …
extensively used in the literature. Realizations of the corresponding stochastic processes …
Stochastic aspects of asymmetric autocatalysis and absolute asymmetric synthesis
The main goal of the present review is to collect in a unified framework the deterministic and
stochastic models of emergence and amplification of chirality by mechanisms such as …
stochastic models of emergence and amplification of chirality by mechanisms such as …
Coarse graining of master equations with fast and slow states
We propose a general method for simplifying master equations by eliminating from the
description rapidly evolving states. The physical recipe we impose is the suppression of …
description rapidly evolving states. The physical recipe we impose is the suppression of …
Atomistic and multiscale modeling of CO-oxidation on Pd (1 0 0) and Rh (1 0 0): From nanoscale fluctuations to mesoscale reaction fronts
We describe recent developments in realistic multisite lattice-gas modeling of CO-oxidation
on the unreconstructed (100) surfaces of Pd and Rh. Such models must incorporate the …
on the unreconstructed (100) surfaces of Pd and Rh. Such models must incorporate the …
Non-linear dynamics in catalytic reactions
R Imbihl - Handbook of surface science, 2008 - Elsevier
Chemical wave patterns and oscillatory kinetics of heterogeneously catalyzed reactions
have been intensely studied in the past two decades. The profound understanding of these …
have been intensely studied in the past two decades. The profound understanding of these …
Coverage fluctuations and correlations in nanoparticle-catalyzed diffusion-influenced bimolecular reactions
The kinetic processes in nanoparticle-based catalysis are dominated by large fluctuations
and spatiotemporal heterogeneities, in particular for diffusion-influenced reactions that are …
and spatiotemporal heterogeneities, in particular for diffusion-influenced reactions that are …
1/f 2 noise in bistable electrocatalytic reactions on mesoscale electrodes
S Bozdech, K Krischer, DA Crespo-Yapur… - Faraday …, 2016 - pubs.rsc.org
The formation of a self-organized spatial domain during current-controlled CO oxidation, a
kinetically bistable reaction, is investigated experimentally and by deterministic simulations …
kinetically bistable reaction, is investigated experimentally and by deterministic simulations …