Related papers: Single-Atom Catalysis: Insights from Model Systems
Sub-grid scale parameterizations in atmospheric models involve numerous uncertain parameters that must be tuned to align simulations with observations. Here, we propose a framework for assessing objective tuning frameworks using the Single…
Disorder and defective coordination in the catalytic plane are crucial for enhancing the Hydrogen Evolution Reaction (HER) on two-dimensional catalysts. Amorphous materials are disordered, making them catalytically adaptive for many…
A geometrical model which captures the main ingredients governing atom-diatom collinear chemical reactions is proposed. This model is neither near-integrable nor hyperbolic, yet it is amenable to analysis using a combination of the recently…
Computer-assisted modelling is an essential approach to design new devices. It speeds up the process from the initial idea to an actual device and saves resources by reducing the number of built prototypes. This is also a significant…
It has been known for many years that metallic nanoparticles can catalyse various chemical reactions, both in the dark and under illumination, through different mechanisms. In the last decade or so, many claims of plasmon-assisted "hot"…
Single atom catalyst (SAC) is a vivid new area of research in catalysis. However, the activity in CO oxidation of isolated Pt or Pd atoms, generally supported on an oxide powder, is still controversial. Furthermore, the steady state…
Simulations of chemical reaction probabilities in gas surface dynamics require the calculation of ensemble averages over many tens of thousands of reaction events to predict dynamical observables that can be compared to experiments. At the…
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…
Rechargeable battery electrodes have highly complex microstructures, consisting of nonuniform electrode particles, tortuous electrolyte channels, and irregular particle-electrolyte interfaces. Moreover, the electrochemical processes involve…
Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…
Computing accurate rate constants for catalytic events occurring at the surface of a given material represents a challenging task with multiple potential applications in chemistry. To address this question, we propose an approach based on a…
The surface a thin-film is attached to and the surrounding monolayer causes geometrical confinement of a interrogated molecule; we look at the base case of a SC$_{18}H_{37}$ in a SC$_{18}H_{37}$ monolayer on Au[111]. Normal mode analysis…
The development of machine learned potentials for catalyst discovery has predominantly been focused on very specific chemistries and material compositions. While effective in interpolating between available materials, these approaches…
Infrared reflection absorption spectroscopy (IRAS) offers a powerful route to bridging the materials and pressure gaps between surface science and powder catalysis. Using a newly developed IRAS setup optimised for dielectric single…
At the nano-scale, surface phenomena such as attractive VdW forces strongly dominate; explosions may well be thought impossible. We confirm nano explosions that are important for a fractal (hierarchical, scale invariant) pore structure,…
The discovery of new catalysts that are efficient, sustainable, and low-cost is a major research endeavor for many industrial chemical processes. This requires an understanding and determination of the catalytic origins for the given…
Surface Acoustic Wave gas sensors have garnered increasing attention as highly sensitive, miniaturized, and wireless compatible platforms for molecular detection. Their unique ability to convert surface perturbations into measurable…
Scanning probe microscopy (SPM) investigations of on-surface chemistry on passivated silicon have only shown in-plane chemical reactions, and studies on bare silicon are limited in facilitating additional reactions…
Transition metal carbides have sparked unprecedented enthusiasm as high-performance catalysts in recent years. Still, the catalytic properties of copper (Cu) carbide remain unexplored. By introducing subsurface carbon (C) to Cu(111),…
In this study, we introduce a training protocol for developing machine learning force fields (MLFFs), capable of accurately determining energy barriers in catalytic reaction pathways. The protocol is validated on the extensively explored…