Related papers: Surface roughening in nanoparticle catalysts
Electrocatalysis is greatly influenced by the local reaction environment, which is governed by the structure of the catalyst, the distribution of the electrolyte, and the local electric field. In catalytic systems comprised of complex…
Trapping by active sites on surfaces plays important roles in various chemical and biological processes, including catalysis, enzymatic reactions, and viral entry into host cells. However, the mechanisms of these processes remain not well…
Material characterization in nano-mechanical tests requires precise interatomic potentials for the computation of atomic energies and forces with near-quantum accuracy. For such purposes, we develop a robust neural-network interatomic…
Structural changes induced by chemical reactions critically determine the catalytic performance and mechanism. However, precise tracking of the three-dimensional (3D) atomic structural evolution of individual bimetallic nanocatalysts…
We determined a full 3D atomic structure of a dumbbell-shaped Pt nanoparticle formed by a coalescence of two nanoclusters using deep learning assisted atomic electron tomography. Formation of double twin boundary was clearly observed at the…
High electric fields can significantly alter catalytic environments and the resultant chemical processes. Such fields arise naturally in biological systems but can also be artificially induced through localized excitations at nanoscale.…
We present work flows and a software module for machine learning model building in surface science and heterogeneous catalysis. This includes fingerprinting atomic structures from 3D structure and/or connectivity information, it includes…
Single-atom catalysts represent an essential and ever-growing family of heterogeneous catalysts. Recent studies indicate that besides the valuable catalytic properties provided by single-atom active sites, the presence of single-atom sites…
The surface properties of solid-state materials often dictate their functionality, especially for applications where nanoscale effects become important. The relevant surface(s) and their properties are determined, in large part, by the…
Nanoalloys offer a unique opportunity to tailor chemical properties through changes in composition, shape, and size. However, this flexibility introduces complexity that challenges both experimental and conventional theoretical methods. In…
Neural network (NN) interatomic potentials provide fast prediction of potential energy surfaces, closely matching the accuracy of the electronic structure methods used to produce the training data. However, NN predictions are only reliable…
Unique catalytic potential of metal surfaces has encouraged a great number of basic and applied studies. The manuscript highlights the general regularities in a field on the grounds of strong interrelation between catalytic, kinetic and…
Metals are traditionally considered hard matter. However, it is well known that their atomic lattices may become dynamic and undergo reconfigurations even well-below the melting temperature. The innate atomic dynamics of metals is directly…
The activity and stability of a platinum nanoparticle (NP) is not only affected by its size but additionally depends on its shape. To this end, simulations can identify structure-property relationships to make a priori decisions on the most…
A series of First Principles calculations is undertaken to characterize and explain the enhancement of the catalytic activity of oxygen on top of very disordered nanomaterials of Pt. As the adsorption of OH fragment on top of the surfaces…
We present an electron tomography method that allows for the identification of hundreds of electrocatalyst nanoparticles with one-to-one correspondence before and after electrochemical aging. This method allows us to track, in…
A central challenge in the development of nanophotonic structures is identifying the optimal design for a target functionality, and understanding the physical mechanisms that enable the optimized device's capabilities. Previously…
Growth of nanoclusters and nanopillars is considered in a model of surface deposition of building blocks (atoms) diffusionally transported from solution to the forming surface structure. Processes of surface restructuring are also accounted…
Solidification governs the microstructure and, therefore, the mechanical response of metal components, yet the atomistic details of nucleation and defect formation are often difficult to determine experimentally. Molecular dynamics can…
Single atomic sites often determine the functionality and performance of materials, such as catalysts, semi-conductors or enzymes. Computing and understanding the properties of such sites is therefore a crucial component of the rational…