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 …
Surface energies, adhesion energies, and exfoliation energies relevant to copper-graphene and copper-graphite systems
We have generated precise values for several key energies that are relevant to Cu-
graphene or Cu-graphite systems. Such systems may find technological applications that …
graphene or Cu-graphite systems. Such systems may find technological applications that …
Solid-state wetting at the nanoscale
O Pierre-Louis - Progress in Crystal Growth and Characterization of …, 2016 - Elsevier
The aim of this lecture is to provide an overview on solid-state wetting, starting from basic
concepts, and introducing the useful mathematical paraphernalia. We review and discuss …
concepts, and introducing the useful mathematical paraphernalia. We review and discuss …
First-principles study of W–TiC interface cohesion
DY Dang, LY Shi, JL Fan, HR Gong - Surface and Coatings Technology, 2015 - Elsevier
First principles calculation reveals that the W–TiC interfaces with one overlayer possess
high interface strength and are thermodynamically stable with negative interface energies …
high interface strength and are thermodynamically stable with negative interface energies …
Improved capacity retention of lithium ion batteries under fast charge via metal-coated graphite electrodes
A primary barrier preventing repetitive fast charging of Li-ion batteries is lithium metal plating
at the graphite anode. One approach toward mitigating Li metal deposition is the deliberate …
at the graphite anode. One approach toward mitigating Li metal deposition is the deliberate …
Low-index surface energies, cleavage energies, and surface relaxations for crystalline NiAl from first-principles calculations
NiAl surfaces frequently serve as a platform for studying a broad range of physical and
chemical phenomena including chemisorption, catalysis, oxidation, alloy growth, and …
chemical phenomena including chemisorption, catalysis, oxidation, alloy growth, and …
Surface segregation and chemical ordering patterns of Ag–Pd nanoalloys: energetic factors, nanoscale effects, and catalytic implication
We performed Monte Carlo simulations to determine the roles of energetic factors and
nanoscale effects in the surface segregation and chemical ordering patterns of Ag–Pd …
nanoscale effects in the surface segregation and chemical ordering patterns of Ag–Pd …
Adsorbate-enhanced transport of metals on metal surfaces: Oxygen and sulfur on coinage metals
Coarsening (ie, ripening) of single-atom-high, metal homoepitaxial islands provides a useful
window on the mechanism and kinetics of mass transport at metal surfaces. This article …
window on the mechanism and kinetics of mass transport at metal surfaces. This article …
Thickness-dependent oxygen chemisorption behaviors on (1 1 1) surfaces of two-dimensional FCC metals Al and Cu: First-principles study
H Yang, P Guan - Computational Materials Science, 2023 - Elsevier
Oxygen chemisorption is one of the crucial factors to understand the performance of metal
materials under special service environments. Here, we investigate the thickness-dependent …
materials under special service environments. Here, we investigate the thickness-dependent …
Shapes of Fe nanocrystals encapsulated at the graphite surface
A Lii-Rosales, Y Han, SE Julien… - New Journal of …, 2020 - iopscience.iop.org
We describe and analyze in detail the shapes of Fe islands encapsulated under the top
graphene layers in graphite. Shapes are interrogated using scanning tunneling microscopy …
graphene layers in graphite. Shapes are interrogated using scanning tunneling microscopy …