相关论文: Potential-Programmed Operando Ensembles Govern Nit…
Self-assembled functionalized nano particles are at the focus of a number of potential applications, in particular for molecular scale electronics devices. Here we perform experiments of self-assembly of 10 nm Au nano particles (NPs),…
To describe vibrationally mediated configuration changes of adsorbates on surfaces we have developed a new theory to calculate both reaction rates and pathways. The method uses the T-matrix to describe excitations of vibrational states by…
Understanding how nanocluster cocatalysts modify the electronic structure of III-nitride surfaces is central to the rational design of efficient photocatalytic interfaces. Here, we establish design principles for nanocluster cocatalysts on…
Electrochemical CO2 reduction (eCO2R) represents a pivotal strategy for mitigating global carbon emissions while simultaneously converting renewable energy into storable chemical fuels. Copper-based catalysts have been extensively explored…
We present large-scale molecular dynamics (MD) simulations based on a machine-learning interatomic potential to investigate the wet etching behavior of various GaN facets in alkaline solution-a process critical to the fabrication of…
The operation of a 3D coil--passively driven by the current quench loop voltage--for the deconfinement of runaway electrons is modeled for disruption scenarios in the SPARC and DIII-D tokamaks. Nonlinear MHD modeling is carried out with the…
We present an active learning framework for efficiently generating training data for machine-learned interatomic potentials (MLIPs). The method combines local entropy-driven molecular dynamics with global dataset-aware filtering: a…
We induce and investigate the coarsening and melting dynamics of an initially static nanoparticle colloidal monolayer at an ionic liquid-vacuum interface, driven by a focused, scanning electron beam. Coarsening occurs through grain…
Recent advances in nonlocal metasurfaces have enabled unprecedented success in shaping the wavefront of light with spectral selectivity, offering new solutions for many emerging nanophotonics applications. The ability to tune both the…
We reformulate and extend porous electrode theory for non-ideal active materials, including those capable of phase transformations. Using principles of non-equilibrium thermodynamics, we relate the cell voltage, ionic fluxes, and Faradaic…
A zero-dimensional (volume-averaged) and a pseudo-one-dimensional (plug-flow) model are developed to investigate atmospheric-pressure plasma jet devices operated with He, He/O$_2$, He/N$_2$ and He/N$_2$/O$_2$ mixtures. The models are…
Spin-bearing molecules can be stabilized on surfaces and in junctions with desirable properties such as a net spin that can be adjusted by external stimuli. Using scanning probes, initial and final spin states can be deduced from…
Nanoporosity in silicon results in an interface-dominated mechanics, fluidics and photonics that are often superior to the ones of the bulk material. However, their active control, e.g. as a response to electronic stimuli, is challenging…
We present an algorithm for accelerating the search of molecule's adsorption site based on global optimization of surface adsorbate geometries. Our approach uses a machine-learning interatomic potential (moment tensor potential) to…
Motivated by the recent experimental evidence of commensurate surface CDW in Pb/Ge(111) and Sn/Ge(111) $\sqrt{3}$-adlayer structures, as well as by the insulating states found on K/Si(111):B and SiC(0001), we have investigated the role of…
Erosion of surface atoms of solid materials by ion bombardment (surface-sputtering) causes nano-ripples and quantum dots to self-organise on the surfaces. The self-organisation had been shown, in some sputtering experiments, to be…
The realization of novel heterostructures arising from the combination of nanomaterials is an effective way to modify their physicochemical and electrocatalytic properties, giving them enhanced characteristics stemming from their individual…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
It has been well established that nitrogen coordinated transition metal, TM-N$_{4}$-C (TM$=$Fe and Co) moieties, are responsible for the higher catalytic activity for the electrochemical oxygen reduction reaction. However, the results…
Membrane-electrode-assembly (MEA) cells with copper (Cu) cathodes show strong potential for electrochemical CO2 reduction to ethylene (C2H4), but achieving high C2H4 selectivity remains a challenge due to competing hydrogen evolution. This…