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Hydrogen as the cleanest energy carrier is a promising alternative renewable resource to fossil fuels. There is an ever-increasing interest in exploring efficient and cost-effective approaches of hydrogen production. Recent experiments have…
High-entropy oxide (HEO) thin films uniquely superimpose exceptional chemical disorder with exceptional crystalline quality and coherence - an intersection we term anomalous crystallinity that arises from coupled structural, chemical, and…
We report how the electron transport through a solid-state metal/Gly-Gly-His tripeptide (GGH) monolayer/metal junction and the metal/GGH work function are modified by the GGH complexation with Cu2+ ions. Conducting AFM is used to measure…
Honeycomb-like microstructures have been shown to exhibit local elastic buckling under compression, with three possible geometric buckling modes, or pattern transformations. The individual pattern transformations, and consequently also…
Accurately modeling the structural reconstruction and thermodynamic behavior of van der Waals (vdW) heterostructures remains a significant challenge due to the limitations of conventional force fields in capturing their complex mechanical,…
Amorphous calcium carbonate (ACC) is an important precursor for biomineralisation in marine organisms. Among the key outstanding problems regarding ACC are how best to understand its structure and how to rationalise its metastability as an…
Graphene functionalized with catalytic transition metals offers high-performance gas sensing by coupling graphene's exceptional electronic transport properties with the metal's catalytic activity, yet the atomistic relationships connecting…
Gas hydrates are potential candidates in future energy sources while simultaneously providing structures with extensive applications in carbon capture and storage, gas transport, and important separation processes. Prior research in the…
Hydrogen evolution reaction (HER) has emerged as a promising technique for the production of clean and sustainable energy. In recent years, researchers have been exploring various materials for efficient HER activity. In this study, we…
Amorphous materials of homogeneous structures usually suffer from nonuniform deformation under shear, which can develop into shear localization and eventually destructive shear band. One approach to tackle this issue is to introduce an…
Development of high strength carbon fibers (CFs) requires an understanding of the relationship between the processing conditions, microstructure and resulting properties. We developed a molecular model that combines kinetic Monte Carlo…
Among silicon-based solar cells, heterojunction cells hold the world efficiency record. However, their market acceptance is hindered by an initial 0.5\% per year degradation of their open circuit voltage which doubles the overall cell…
We report results of molecular dynamics simulations of amorphous ice for pressures up to 22.5 kbar. The high-density amorphous ice (HDA) as prepared by pressure-induced amorphization of Ih ice at T=80 K is annealed to T=170 K at various…
Energy- and resource-efficient electrocatalytic water splitting is of paramount importance to enable sustainable hydrogen production. The best bulk catalyst for the hydrogen evolution reaction (HER), i.e., platinum, is one of the scarcest…
The structure of amorphous silicon is widely thought of as a fourfold-connected random network, and yet it is defective atoms, with fewer or more than four bonds, that make it particularly interesting. Despite many attempts to explain such…
The thermally-induced structural evolution of silicon- and oxygen-containing hydrogenated amorphous carbon (a-C:H:Si:O) was investigated by X-ray photoelectron and absorption spectroscopy, as well as molecular dynamics (MD) simulations. The…
Mechanical metamaterials leverage geometric design to achieve unconventional properties, such as high strength at low density, efficient wave guiding, and complex shape morphing. The ability to control shape changes builds on the complex…
The rational tailoring of transition metal complexes is necessary to address outstanding challenges in energy utilization and storage. Heterobimetallic transition metal complexes that exhibit metal-metal bonding in stacked "double decker"…
Growth of carbon substituted magnesium diboride Mg(B1-xCx)2 single crystals with 0<x<0.15 is reported and the structural, transport, and magnetization data are presented. The superconducting transition temperature decreases monotonically…
As an empirical tool in materials science and engineering, the iconic phase diagram owes its robustness and practicality to the topological characteristics rooted in the celebrated Gibbs phase law (F = C - P + 2). When crossing the phase…