相关论文: Chemical Partitioning at Crystalline Defects in Pt…
Nanoscopic heterogeneities in composition and structure are quintessential for the properties of electrocatalyst materials. Here, we present a semiclassical model to study the electrochemical properties of supported electrocatalyst…
Achieving a combination of high mechanical strength and high electrical conductivity in low-weight Al alloys requires a full understanding of the relationships between nanoscaled features and physical properties. Grain boundary…
Understanding the mechanism and developing strategies toward efficient electrocatalysis at gas-liquidsolid interfaces are important yet challenging. In the past decades, researchers have devoted many efforts to improving catalyst activity…
We have carried out density functional theory based calculations of the size dependent formation energy and geometry of Pt islands on Ru(0001), to model Pt-Ru nanocatalysts which have been recently proposed as fuel cell anode. The Pt…
Water-metal interfaces are ubiquitous and play a key role in many chemical processes, from catalysis to corrosion. Whereas water adlayers on atomically flat transition metal surfaces have been investigated in depth, little is known about…
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…
Metal-film dielectric capacitors provide lump portions of energy on demand. While the capacities of various capacitor designs are comparable in magnitude, their stabilities make a difference. Dielectric breakdowns - micro-discharges -…
Segregation engineering has emerged as a promising pathway towards designing thermally stable nanocrystalline alloys with enhanced mechanical properties. However, the compositional and processing space for solute stabilized microstructures…
Supported metal nanoparticle (NP) catalysts are vital for the sustainable production of chemicals, but their design and implementation are limited by the ability to identify and characterize their structures and atomic sites that are…
Single-atom catalysts represent an essential and ever-growing family of heterogeneous catalysts. Recent studies indicate that besides the valuable catalytic properties provided by single-atom active sites, the presence of single-atom sites…
Compositionally complex solid solutions (CCSSs) consist of a randomly mixed single phase with the potential to enhance electrocatalytic activity through their polyelemental surface atom arrangements. However, microstructural complexity…
The activity and stability of a platinum nanoparticle (NP) is not only affected by its size but additionally depends on its shape. To this end, simulations can identify structure-property relationships to make a priori decisions on the most…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
Electrodeposition is a fundamental process in electrochemistry, and has applications in numerous industries, such as corrosion protection, decorative finishing, energy storage, catalysis, and electronics. While there is a long history of…
The electric field dielectric polarization-based separations mechanism represents a novel method for separating solutions at small length scales. An electric field gradient with a maximum strength of $\mathrm{0.4~MV/m}$ applied across a…
In-situ transmission electron microscopy (TEM) studies reveal key insights into the structural and chemical evolution of nanoparticles (NPs) under external stimuli like heating and biasing, which is critical for evaluating their suitability…
In nanoparticulate phase-separating electrodes, phase separation inside the particles can be hindered during their charge/discharge cycles even when a thermodynamic driving force for phase separation exists. In such cases, particles may…
This is the first quantitative analysis of mechanical reliability of all-solid state batteries. Mechanical degradation of the solid electrolyte (SE) is caused by intercalation-induced expansion of the electrode particles, within the…
Nanoparticle surface structural dynamics is believed to play a significant role in regulating functionalities such as diffusion, reactivity, and catalysis but the atomic-level processes are not well understood. Atomic resolution…
Electrochemical water splitting technology for producing "green hydrogen" is important for the global mission of carbon neutrality. Electrocatalysts with decent performance at high current densities play a central role in the industrial…