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Engineering liquid metal alloys offers a transformative pathway for plasma-facing components (PFC) by enabling chemically tailored surfaces that can simultaneously optimize plasma-material interactions, reduce divertor heat flux, and…
Experiments reveal negative (non-Laplacian) surface stresses in metal oxide nanoparticles, partly associated with humidity during fabrication and annealing. Using a neural network interatomic potential for MgO, we prove that water…
Alloys present the great potential in catalysis because of their adjustable compositions, structures and element distributions, which unfortunately also limit the fast screening of the potential alloy catalysts. Machine learning methods are…
Traces of water can profoundly alter the dielectric response of functional oxides, yet such effects have remained largely unrecognized in systems where colossal dielectric behaviour has been widely reported. Here, we investigate the impact…
Microalloying elements tend to segregate to the matrix-precipitate phase boundaries to reduce the interfacial energy. The segregation mechanism is emerging as a novel design strategy for developing precipitation-hardened alloys with…
The formation of molecules in and on amorphous solid water (ASW) as it occurs in interstellar space releases appreciable amounts of energy that need to be dissipated to the environment. Here, energy transfer between CO$_2$ formed within and…
Photocatalytic water splitting reaction on TiO2 surface is one of the fundamental issues that bears significant implication in hydrogen energy technology and has been extensively studied. However, the existence of the very first reaction…
Surface effects could play a dominant role in modifying the natural liquid order. In some cases, the effects of the surface interactions can propagate inwards, and even can interfere with a similar propagation from opposite surfaces. This…
LEED experiments show that Li adsorbed at Cu(100) surfaces at room temperature induces a (2x1) missing row substrate reconstruction while adsorption at lower temperatures, T=180 K, results in an unreconstructed Cu(100)+c(2x2)--Li overlayer…
Despite widespread discussion, the role of van der Waals dispersion forces in wetting remains unclear. Here we show that non-local correlations contribute substantially to the water-metal bond and that this is an important factor in…
The surface segregation of indium atoms in InGaAs is investigated using first-principles calculations based on density functional theory. Through the calculation of segregation energies for (100), (110), and (111) surfaces of GaAs we…
The photo-induced desorption and oxidation of CO on Ru(0001) is simulated using ab initio molecular dynamics with electronic friction that accounts for the non-equilibrated excited electrons and phonons. Different (O,CO) coverages are…
In$_2$O$_3$-based catalysts have shown high activity and selectivity for CO$_2$ hydrogenation to methanol, however the origin of the high performance of In$_2$O$_3$ is still unclear. To elucidate the initial steps of CO$_2$ hydrogenation…
Reactions at solid-water interfaces play a foundational role in water treatment systems, catalysis, chemical separations, and in predicting chemical fate and transport in the environment. Over the last century, experimental measurements and…
The electric double layer is an important structure that appears at charged liquid interfaces, and it determines the performance of various electrochemical devices such as supercapacitors and electrokinetic energy converters. Here the…
Liquids under confinement differ in behavior from their bulk counterparts and can acquire properties that are specific to the confined phase and linked to the nature and structure of the host matrix. While confined liquid water is not a new…
Hydrogen diffusion in metals and alloys plays an important role in the discovery of new materials for fuel cell and energy storage technology. While analytic models use hand-selected features that have clear physical ties to hydrogen…
We study the structure and dynamics of liquid water in contact with Pd and Au (111) surfaces using \emph{ab initio} molecular dynamics simulations with and without van der Waals interactions. Our results show that the structure of water at…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
Ion hydration and interfacial water play crucial roles in numerous phenomena ranging from biological to industrial systems. Although biologically relevant (and mostly smaller) ions have been studied extensively in this context, very little…