Related papers: Spatial Structure Engineering in Enhancing Perform…
The spatial collection efficiency portrays the driving forces and loss mechanisms in photovoltaic and photoelectrochemical devices. It is defined as the fraction of photogenerated charge carriers created at a specific point within the…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
Path optimization methods have been widely used and highly successful for the analysis of chemical reactions. Yet, they can fail to capture intrinsically multidimensional features of potential energy surfaces (PES). We introduce the nudged…
Topological states of matter and their corresponding properties are classical research topics in condensed matter physics. Quite recently, the application of materials that feature these states has been extended to the field of…
THz metamaterials present unique opportunities for next generation technologies and applications, as they can fill the ``THz gap'' originating from the weak response of natural materials in this regime, providing a variety of novel or…
Exotic and robust metallic surface states of topological insulators (TIs) have been expected to provide a promising platform for novel surface chemistry and catalysis. However, it is still an unprecedented field how TIs affect the activity…
Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled…
Determining the local coordination of the active site is a pre-requisite for the reliable modeling of single-atom catalysts (SACs). Obtaining such information is difficult on powder-based systems, so much emphasis is placed on density…
Advances in understanding chemical and physical driving forces in self-assembly allow the fabrication of unique nanoarchitectures with subwavelength building blocks as the basis for plasmonic and metamaterial devices. Chemical crosslinking…
Static metasurfaces have shown to be prominent compact structures for reciprocal and frequency-invariant transformation of electromagnetic waves in space. However, incorporating temporal variation to static metasurfaces would result in…
The electric double layer (EDL) governs electrocatalysis, energy conversion, and storage, yet its atomic structure, capacitance, and reactivity remain elusive. Here we introduce a machine learning interatomic potential framework that…
This paper develops a consistent particle method for capturing the highly non-linear behavior of violent free-surface flows, based on an Enhanced Weakly Compressible Moving Particle Semi-implicit (EWC-MPS) method. It pays special attention…
The functionality of catalysts, enzymes, and supramolecular assemblies emerges not from individual molecules alone, but from the subtle interplay between multiple components arranged in complex systems. Designing such systems is a grand…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
Auxiliary nanostructures introduce additional flexibility into optomechanical manipulation schemes. Metamaterials and metasurfaces capable to control electromagnetic interactions at the near-field regions are especially beneficial for…
MoS2 nanostructures are promising catalysts for proton-exchange-membrane (PEM) electrolyzers to replace expensive noble metals. Their broadscale application demands high activity for the hydrogen evolution reaction (HER) as well as robust…
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…
Understanding and controlling the photoexcited quasiparticle (QP) dynamics in monolayer transition metal dichalcogenides lays the foundation for exploring the strongly interacting, non-equilibrium 2D quasiparticle and polaritonic states in…
While metastability enhanced water-oxidation activity was experimentally reported, the reason behind this effect is still unclear. We determine here, using density functional theory calculations, oxygen evolution reaction overpotentials for…
Bulk electrochemical phase transitions (EPTs) are the cornerstone of most modern electro-chemical technologies, underlying many energy storage and electrocatalytic systems. Nonetheless, the fundamental mechanisms governing EPTs in…