Related papers: High Mixing Entropy Enhanced Hydrogen Evolution Re…
Supramolecular assemblies have gained tremendous attention due to their apparent ability to catalyze reactions with the efficiencies of natural enzymes. Using Born-Oppenheimer molecular dynamics and density functional theory, we identify…
Higher loading of active electrode materials is desired in batteries, especially those based on conversion reactions, for enhanced energy density and cost efficiency. However, increasing active material loading in electrodes can cause…
With the increase in the complexity of the materials used in various sophisticated electronic devices, recycling of E-waste is becoming challenging. In the present study, we have converted thermoelectric (TE) waste into functional HER…
In the recently-published paper "Gold Nanobipyramid-Enhanced Hydrogen Sensing with Plasmon Red Shifts Reaching 140 nm at 2 vol% Hydrogen Concentration" by Yip et al.,[1] the authors claimed that the tuning of catalytic activities of the…
Plasmonic nanoparticles (NPs) hold tremendous promise for catalyzing light-driven chemical reactions. The conventionally assumed detrimental absorption loss from plasmon damping can now be harvested to drive chemical transformations of the…
The design and development of inexpensive highly efficient electrocatalysts for hydrogen production, underpins several emerging clean-energy technologies. In this work, for the first time, molybdenum disulfide (MoS2) nanodots have been…
Mixed quantum-classical mechanics descriptions are critical to modeling coupled electron-nuclear dynamics, i.e. non-adiabatic molecular dynamics, relevant to photochemical and photophysical processes. We argue that, for polyatomic…
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…
We investigate the influence of microstructural traps on hydrogen diffusion and embrittlement in the presence of cyclic loads. A mechanistic, multi-trap model for hydrogen transport is developed, implemented into a finite element framework,…
The rational design of bifunctional electrocatalysts for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) is essential for achieving efficient and cost-effective overall water splitting. Atomically dispersed…
The present work reported a novel L12-strengthening NiCoCrAlTi high entropy alloy (HEA) with an outstanding synergy of tensile strength and ductility at both ambient and high temperatures. Transmission electron microscopy (TEM)…
We present a semiclassical model for plasmon-enhanced high-harmonic generation (HHG) in the vicinity of metal nanostructures. We show that both the inhomogeneity of the enhanced local fields and electron absorption by the metal surface play…
Polyelectrolyte (PE) hydrogels can dynamically respond to external stimuli, such as changes in pH and temperature, which benefits their use for smart materials and nanodevices with tunable properties. We investigate equilibrium…
Safe and high-density storage of hydrogen, for a clean-fuel economy, can be realized by hydride-forming materials, but these materials should be able to store hydrogen at room temperature. Some high-entropy alloys (HEAs) have recently been…
The reason behind the remarkable properties of High-Entropy Alloys (HEAs) is rooted in the diverse phases and the crystal structures they contain. In the realm of material informatics, employing machine learning (ML) techniques to classify…
MnxOy coated over TiO2 nanotube array substrate was doped with Mo and polyaniline (PANI) and applied for electrochemical desulfurization of concentrated sulfide (HS) solutions at basic pH, typical of biogas scrubbing solutions and…
The present density functional theory study addresses the question whether the presence of H2O influences the catalytic activity of small gold clusters, Au1-4/MgO(100), towards the oxidation of carbon monoxide. To this end, we studied the…
Nanoporous gold (NPG) with bi-continuous ligaments and pores structure has promising potential in functional applications, among which one prominent example is fuel cell electrocatalyst. However, current application of NPG is mostly limited…
The rational design of hydrogen evolution reaction (HER) electrocatalysts which are competitive with platinum is an outstanding challenge to make power-to-gas technologies economically viable. Here, we introduce the delafossites PdCrO$_2$,…
Machine learning interatomic potentials (MLIPs) enable large-scale atomistic simulations but remain challenged in describing mixed-valence materials where charge ordering strongly influences thermodynamic stability. Here we investigate the…