Reshaping, intermixing, and coarsening for metallic nanocrystals: Nonequilibrium statistical mechanical and coarse-grained modeling
Self-assembly of supported 2D or 3D nanocrystals (NCs) by vacuum deposition and of 3D
NCs by solution-phase synthesis (with possible subsequent transfer to a support) produces …
NCs by solution-phase synthesis (with possible subsequent transfer to a support) produces …
Toward a Nanoscale‐Defect‐Free Ni‐Rich Layered Oxide Cathode Through Regulated Pore Evolution for Long‐Lifespan Li Rechargeable Batteries
Ni‐rich layered oxides are envisioned as the most promising cathode materials for next‐
generation lithium‐ion batteries; however, their practical adoption is plagued by fast capacity …
generation lithium‐ion batteries; however, their practical adoption is plagued by fast capacity …
Construction of inorganic bulks through coalescence of particle precursors
Z Mu, R Tang, Z Liu - Nanomaterials, 2021 - mdpi.com
Bulk inorganic materials play important roles in human society, and their construction is
commonly achieved by the coalescence of inorganic nano-or micro-sized particles …
commonly achieved by the coalescence of inorganic nano-or micro-sized particles …
Unveiling the Electrocatalytic Hydrogen Evolution Reaction Pathway on RuP2 through Ab Initio Grand Canonical Monte Carlo
In this study, the high catalytic reactivity of ruthenium phosphide (RuP2) has been identified
by first-principles density functional theory (DFT) calculations for the electrocatalytic …
by first-principles density functional theory (DFT) calculations for the electrocatalytic …
Nucleation-mediated reshaping of facetted metallic nanocrystals: Breakdown of the classical free energy picture
Shape stability is key to avoiding degradation of performance for metallic nanocrystals
synthesized with facetted non-equilibrium shapes to optimize properties for catalysis …
synthesized with facetted non-equilibrium shapes to optimize properties for catalysis …
Kinetics, energetics, and size dependence of the transformation from Pt to ordered PtSn intermetallic nanoparticles
The outstanding catalytic activity and chemical selectivity of intermetallic compounds make
them excellent candidates for heterogeneous catalysis. However, the kinetics of their …
them excellent candidates for heterogeneous catalysis. However, the kinetics of their …
Versatile stochastic model for predictive KMC simulation of fcc metal nanostructure evolution with realistic kinetics
Stochastic lattice-gas models provide the natural framework for analysis of the surface
diffusion-mediated evolution of crystalline metal nanostructures on the appropriate time …
diffusion-mediated evolution of crystalline metal nanostructures on the appropriate time …
Reshaping and sintering of 3D fcc metal nanoclusters: Stochastic atomistic modeling with realistic surface diffusion kinetics
Far-from-equilibrium evolution of metallic nanocluster shapes is highly sensitive to the
atomistic-level details of surface diffusion for diverse local surface configurations. A …
atomistic-level details of surface diffusion for diverse local surface configurations. A …
Toward rational nanoparticle synthesis: predicting surface intermixing in bimetallic alloy nanocatalysts
LT Roling, M Mavrikakis - Nanoscale, 2017 - pubs.rsc.org
We present a database of first-principles calculated activation energy barriers for two
competitive processes involving bimetallic adatom-surface permutations of ten transition …
competitive processes involving bimetallic adatom-surface permutations of ten transition …
Kinetic Monte Carlo simulation of polycrystalline silver metal electrodeposition: scaling of roughness and effects of deposition parameters
H Ataalite, M Dardouri, A Arbaoui, A Fathi… - Physical Chemistry …, 2023 - pubs.rsc.org
In this work, a kinetic Monte Carlo (KMC) technique was used to simulate the growth
morphology of electrodeposited polycrystalline Ag thin films under a galvanostatic condition …
morphology of electrodeposited polycrystalline Ag thin films under a galvanostatic condition …