Surface phase diagrams from nested sampling
Studies in atomic-scale modeling of surface phase equilibria often focus on temperatures
near zero Kelvin due to the challenges in calculating the free energy of surfaces at finite …
near zero Kelvin due to the challenges in calculating the free energy of surfaces at finite …
Morphological sensitivity of silver nanoparticles to the environment
N Tarrat, D Loffreda - Environmental Science: Nano, 2023 - pubs.rsc.org
Silver nanoparticles have been modeled by density functional theory calculations and ab
initio molecular dynamics simulations to explore their stability in air at room temperature …
initio molecular dynamics simulations to explore their stability in air at room temperature …
Accelerated Approach toward Predicting Coverage-Dependent Surface Free Energies on Transition-Metal Surfaces
Equilibrium morphologies of promoted nanoparticles are determined by Wulff constructions,
which require surface free energies of promoter-decorated crystal planes as inputs …
which require surface free energies of promoter-decorated crystal planes as inputs …
Theoretical design of platinum–sliver single atom alloy catalysts with CO adsorbate-induced surface structures
M Hua, X Tian, S Li, A Shao, X Lin - Physical Chemistry Chemical …, 2022 - pubs.rsc.org
In this work, by combining density functional theory calculations and Monte Carlo
simulations with cluster expansion Hamiltonian methods, we investigate the surface …
simulations with cluster expansion Hamiltonian methods, we investigate the surface …