相关论文: Accelerating and enhancing thermodynamic simulatio…
Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…
Electrochemistry workflows utilize various instruments and computing systems to execute workflows consisting of electrocatalyst synthesis, testing and evaluation tasks. The heterogeneity of the software and hardware of these ecosystems…
A key challenge for computational discovery of electrocatalytic materials is the reliable prediction of thermodynamic stability in aqueous environment and under different electrochemical conditions. In this work, we first evaluate the…
Understanding material surfaces and interfaces is vital in applications like catalysis or electronics. By combining energies from electronic structure with statistical mechanics, ab initio simulations can in principle predict the structure…
We present a response-augmented machine learning (ML) approach to the energetics of electrified metal surfaces. We leverage local descriptors to learn the work function as the first-order energy change to introduced bias charges and…
Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum…
We train an equivariant machine learning model to predict energies and forces for a real-world study of hydrogen combustion under conditions of finite temperature and pressure. This challenging case for reactive chemistry illustrates that…
Simulating electrified metal/water interfaces with explicit solvent under constant potential is essential for understanding electrochemical processes, yet remains prohibitively expensive with ab initio methods. We present TRECI, a…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
This work presents a fast and scalable approach for predicting surface stability and equilibrium crystal morphology in ionic materials using electrostatic analysis. The method constructs stoichiometric slab terminations and evaluates their…
Electrochemistry ecosystems are promising for accelerating the design and discovery of electrochemical systems for energy storage and conversion, by automating significant parts of workflows that combine synthesis and characterization…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
Understanding the evolution of electrified solid-liquid interfaces during electrochemical reactions is crucial. However, capturing the dynamic behavior of the interfaces with high temporal resolution and accuracy over long timescales…
Oxide-water interfaces govern a wide range of physical and chemical processes fundamental to many fields like catalysis, geochemistry, corrosion, electrochemistry, and sensor technology. Near solid oxide surfaces, water behaves differently…
Understanding the semiconductor-electrolyte interface in photoelectrochemical (PEC) systems is crucial for optimizing stability and reactivity. Despite the challenges in establishing reliable surface structure models during PEC cycles, this…