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Porous electrodes were developed using laser powder bed fusion of Inconel 718 lattice structures and electrodeposition of a porous nickel catalytic layer. Laser energy densities of ~83-333 J/m were used to fabricate ~500 um thick electrodes…
TMDs are a new family of 2D materials with features that make them appealing for potential applications in nanomaterials science and engineering. Although, the edges of the 2D TMDs show excellent electrocatalytic performance, their basal…
The oxide interface between LaAlO3 and KTaO3(111) can host an electron gas that condenses into superconductivity at low temperatures. In this work, we demonstrate a local and non-volatile control of this electron gas using a biased…
Spatiotemporal metasurfaces, characterized by dynamic variations in both space and time, enable functionalities unattainable with passive metasurfaces. In this study, we propose a novel concept of parametric metasurfaces capable of…
An investigation to optimize the application of the third-generation charge optimized many-body (COMB3) interatomic potential and associated input parameters was carried out through the study of solid-liquid interactions in classical…
Recent nanotoxicity studies revealed that the physico-chemical characteristics of engineered nanomaterials play an important role in the interactions with living cells. Here, we report on the toxicity and uptake of the iron oxide sub-10 nm…
In this work we present an experimental demonstration of the Contextual Subspace Variational Quantum Eigensolver on superconducting quantum hardware. In particular, we compute the potential energy curve for molecular nitrogen, where a…
The development of noble-metal free electrocatalysts is of high importance for clean energy conversion applications. MoS$_2$ has been considered as a promising low cost catalyst for the hydrogen evolution reaction (HER), however its…
Electrocatalysts of nitrogen reduction reaction (NRR) have attracted ever-growing attention due to its application for renewable energy alternative to fossil fuels. However, activation of inert N-N bond requires multiple complex charge…
Plasma-surface interactions during AlN thin film sputter deposition could be studied by means of reactive molecular dynamics (RMD) methods. This requires an interaction potential that describes all species as well as wall interactions…
Direct access to transition state energies at low computational cost unlocks the possibility of accelerating catalyst discovery. We show that the top performing graph neural network potential trained on the OC20 dataset, a related but…
Metastable nanostructures are kinetically trapped in local energy minima featuring intriguing surface and material properties. To unleash their potential, there is a need for non-equilibrium processes capable of stabilizing a large range of…
Establishing a mapping between nanocatalysts structure and their catalytic properties is essential for efficient design. To this end, we demonstrate the accuracy of a general machine learning framework on a representative and challenging…
Electrochemical CO2 reduction is a promising strategy for utilization of CO2 and intermittent excess electricity. Cu is the only single-metal catalyst that can electrochemically convert CO2 to multi-carbon products. However, Cu has an…
We extend the formalism of weak interaction processes, obtaining new expressions for the transition rates, which greatly facilitate numerical calculations, both for neutrino-nucleus reactions and muon capture. Explicit violation of CVC…
The operation mechanism of nematic liquid crystals lies in the control of their optical properties by the orientation of underlying nematic directors. In analogy, electronic nematicity refers to a state whose electronic properties…
Hydrogen has emerged as a promising energy source, holding the key to achieve low-carbon and sustainable mobility. However, its applications are still limited by modest conversion efficiency in the electrocatalytic oxygen reduction reaction…
Photocatalysis in atomically thin semiconductors is often limited by rapid electron-hole recombination, making it difficult to translate favorable band structures into efficient chemical function. Here we propose symmetry-defined periodic…
Surface oxidation processes are crucial for the functionality of Cu-based catalytic systems used for methanol synthesis, partial oxidation of methanol or the water-gas shift reaction. We assess the stability and population of the…
Alkaline water electrolysis is considered a commercially viable option for large-scale hydrogen production. However, this process still faces challenges due to the high voltage (>1.65 V at 10 mA cm$^{-2}$) and its limited stability at…