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Atomistic calculations were carried out to investigate the mechanical properties of Pd crystals as a combined function of structural defects, hydrogen concentration and high temperature. These factors are found to individually induce…
The burgeoning interest in 2D black phosphorus (bP) contributes to expand its applications in countless fields. In the present study, 2D bP is used as a support for homogeneously dispersed palladium nanoparticles directly grown on it by a…
The dissociative adsorption of methane on variously oxidized Pd, Pt and Pd-Pt surfaces is investigated using density-functional theory, as a step towards understanding the combustion of methane on these materials. For Pd-Pt alloys, models…
An understanding of the CO$_2$ + H$_2$O hydration reaction is crucial for modeling the effects of ocean acidification, for enabling novel carbon storage solutions, and as a model process in the geosciences. While the mechanism of this…
Efficient electro-catalytic water-splitting technologies require suitable catalysts for the oxygen evolution reaction (OER). The development of novel catalysts could benefit from the achievement of a complete understanding of the reaction…
Self-oscillations in some oxidation reactions on metal catalysts are associated with periodic oxidation/reduction of the catalyst surface. If the reaction proceeds in a flow reactor at atmospheric pressure, then the reaction dynamics is…
The hydrogen oxidation reaction (HOR) and hydrogen evolution reaction (HER) play an important role in hydrogen based energy conversion. Recently, the frustrating performance in alkaline media raised debates on the relevant mechanism,…
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…
The d-band center descriptor based on the adsorption strength of adsorbate has been widely used in understanding and predicting the catalytic activity in various metal catalysts. However, its applicability is unsure for the…
Low concentration hydrogen gas detection is of paramount importance both in space applications as well as medical applications. It is also critically important for safe handling of hydrogen below the explosive limit. Here, we report a novel…
Interactions between molecules and electrode surfaces play a key role in electrochemical processes and are a subject of extensive research, both experimental and theoretical. In this manuscript, we address the water dissociation reaction on…
We use a unique combination of electrochemical techniques to elucidate the dependency of hydrogen evolution reaction (HER) and absorption on pH and overpotential for iron and nickel. Impedance spectroscopy shows the dominance of the…
Recently, superhydrides have been computationally identified and subsequently synthesized with a variety of metals at very high pressures. In this work, we evaluate the possibility of synthesizing superhydrides by uniquely combining…
Solute-intercalation-induced phase separation creates spatial heterogeneities in host materials, a phenomenon ubiquitous in batteries, hydrogen storage, and other energy devices. Despite many efforts, probing intercalation processes at the…
Water dissociation represents one of the most important reactions in catalysis, essential to the surface and nano sciences [e.g., Hass et al., Science, 1998, 282, 265-268; Brown et al., Science 2001, 294, 67-69; Bikondoa et al., Nature…
Pd nanoalloys show great potential as hysteresis-free, reliable hydrogen sensors. Here, a multi-scale modeling approach is employed to determine optimal conditions for optical hydrogen sensing using the Pd-Au-H system. Changes in hydrogen…
The recent synthesis of Goldene, a 2D sheet of gold exfoliated from $Ti_3AuC_2$, offers high specific surface area (~260 $m^2g^{-1}$), roughly twice that of fine nanodots (~100 $m^2g^{-1}$), and unique electronic properties due to its dense…
Water is abundantly present in the Universe. It is the main component of interstellar ice mantles and a key ingredient for life. Water in space is mainly formed through surface reactions. Three formation routes have been proposed in the…
Hydrogen peroxide (H2O2) stands as one of the foremost utilized oxidizing agents in modern times. The established method for its production involves the intricate and costly anthraquinone process. However, a promising alternative pathway is…
Developing novel protocols for hydrogen (H) loading is crucial for furthering the investigation of hydrides as potential high-temperature superconductors at lower pressures compared to recent discoveries. Ionic gating-induced protonation…