Related papers: Spillover on supported catalysts - Dynamic Monte C…
Hydrogen production as a clean, sustainable replacement for fossil fuels is gathering pace. Doubling the capacity of Paris-CDG airport has been halted, even with the upcoming Olympic Games, until hydrogen powered planes can be used. It is…
Kinetic equations model the position-velocity distribution of particles subject to transport and collision effects. Under a diffusive scaling, these combined effects converge to a diffusion equation for the position density in the limit of…
Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for the CO oxidation reaction over Pd-based bimetallic…
Using the catalytic CO oxidation at RuO2(110) as a showcase, we employ first-principles kinetic Monte Carlo simulations to illustrate the intricate effects on temperature programmed reaction spectroscopy data brought about by the mere…
A recently proposed Following Streamer mechanism (Feng et al. 2025 Phys. Rev. Applied 23 064039) seeks to explain how floating metal particles induce SF6 streamer breakdown in the combined gap. This mechanism is derived from a 2D…
The kinetic Monte Carlo method is used to model the dynamic properties of proton diffusion in anhydrous proton conductors. The results have been discussed with reference to a two-step process called the Grotthuss mechanism. There is a…
We study the dynamical behavior of disordered many-particle systems with long-range Coulomb interactions by means of damage-spreading simulations. In this type of Monte-Carlo simulations one investigates the time evolution of the damage,…
Single-Atom Alloys (SAAs) are a special class of alloy surface catalysts that offer well defined, isolated active sites in a more inert metal host. The dopant sites are generally assumed to have little or no influence on the properties of…
We investigate the properties of the frustrated underdoped Hubbard model on the square lattice using two complementary approaches, the dynamical cluster extension of dynamical mean field theory, and variational Monte Carlo simulations of…
We focus our attention on Monte Carlo simulations of crystallization, which is one of the most important processes occurring in nature and technology of materials. Special attention is paid to the crystallization shrinkage and its…
We study dynamics of a probe particle, which performs biased diffusive motion in a one-dimensional adsorbed monolayer of mobile hard-core particles undergoing continuous exchanges with a vapor phase. In terms of a mean-field-type approach,…
We study the dynamics of a system made up of particles of two different species undergoing irreversible quadratic autocatalytic reactions: $A + B \to 2A$. We especially focus on the reaction velocity and on the average time at which the…
Self-oscillations in some oxidation reactions on metal catalysts are associated with periodic oxidation/reduction of the catalyst surface. If the reaction proceeds in a flow reactor at atmospheric pressure, then the reaction dynamics is…
The chemical inertness of the defect-free basal plane confers environmental stability to MoS2 single-layers, but it also limits their chemical versatility and catalytic activity. The stability of the pristine MoS2 basal plane against…
We investigate the effects of "dynamic structural disorder" (DSD) on the behavior of supported nano-scale catalysts. DSD refers to the intrinsic fluctuating, inhomogeneous structure of such nano-scale systems. In contrast to bulk materials,…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
We describe the results of object kinetic Monte Carlo (OKMC) simulations of the annealing of primary cascade damage in bulk tungsten using a comprehensive database of cascades obtained from molecular dynamics [1] as a function of primary…
Dynamic Monte Carlo simulations are used to study coupled transport (co-transport) through sub-nanometer-diameter pores. In this classic Hodgkin-Keynes mechanism, an ion species uses the large flux of an abundant ion species to move against…
We investigate the A+B=0 bimolecular chemical reaction taking place in low-dimensional spaces when the mobilities of the two reacting species are not equal. While the case of different reactant mobilities has been previously reported as not…
Metal-polymer nanocomposites have been investigated extensively during the last years due to their interesting functional applications. They are often produced by vapor phase deposition which generally leads to the self-organized formation…