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A new dual plasma coating process to produce platinum-free catalysts for the oxygen reduction reaction in a fuel cell is introduced. The catalysts thus produced were analysed with various methods. Electrochemical characterisation was…
The catalyst development for N2 electroreduction reaction (NRR) with low onset potential and high Faradaic efficiency is highly desired, but remains challenging. Machine learning (ML) recently emerged as a complementary tool to accelerate…
We apply the physics-learning duality to molecular systems by complementing the physical description of interacting particles with a dual learning description, where each particle is modeled as an agent minimizing a loss function. In the…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
Traditional linear subspace reduced order models (LS-ROMs) are able to accelerate physical simulations, in which the intrinsic solution space falls into a subspace with a small dimension, i.e., the solution space has a small Kolmogorov…
The in silico exploration of chemical, physical and biological systems requires accurate and efficient energy functions to follow their nuclear dynamics at a molecular and atomistic level. Recently, machine learning tools gained a lot of…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
We present a theoretical model for atomic hydrogen ionization by electron impact in the instantaneous approximation and the more accurate non-instantaneous approach using the methods of Quantum Electrodynamics, for the binary coplanar and…
NiFe oxyhydroxide is one of the most promising oxygen evolution reaction (OER) catalysts for renewable hydrogen production, and deciphering the identity and reactivity of the oxygen intermediates on its surface is a key challenge but is…
A new modular code called BOUT++ is presented, which simulates 3D fluid equations in curvilinear coordinates. Although aimed at simulating Edge Localised Modes (ELMs) in tokamak X-point geometry, the code is able to simulate a wide range of…
Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett., ${\bf 100}$, 123004 (2008)] is formulated for general Hohenberg-Kohn density functional theory and compared to the extended Lagrangian framework of first principles…
The role of catalyst support and regioselectivity of molecular adsorption on a metal oxide surface is investigated for the NO reduction on a Cu/{\gamma}-alumina heterogeneous catalyst. For the solid surface, computational models of the…
We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
We present a first-principles based multiscale modeling approach to heterogeneous catalysis that integrates first-principles kinetic Monte Carlo simulations of the surface reaction chemistry into a fluid dynamical treatment of the…
Quantum computing is of great potential for chemical system simulations. In this study, we propose an efficient protocol of quantum computer based simulation of chemical systems which enables accurate chemical reaction modeling on noisy…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
In this work we outline the mechanisms contributing to the oxygen reduction reaction in nanostructured cathodes of La0.8Sr0.2MnO3 (LSM) for Solid Oxide Fuel Cells (SOFC). These cathodes, developed from LSM nanostructured tubes, can be used…
The first-order phase transitions and related thermodynamics properties are primary concerns of materials sciences and engineering. In traditional atomistic simulations, the phase transitions and the estimation of their thermodynamic…
We present Car-Parrinello molecular dynamics simulations of the initial reaction steps leading to an inert oxide layer on aluminium. The mechanism of the reaction of the aluminium surface with single oxygen molecules is analysed. After…