相关论文: Chemical Partitioning at Crystalline Defects in Pt…

This work presents an original concept directed to implement an unconventional methodology where a device is produced by integrating a solid-state circuitry concept and an electrochemistry cell. In our experimental system an organic…

Electrochemical corrosion significantly reduces the durability of electrodes in water electrolyzers, adversely affecting hydrogen (H$_2$) production and cell efficiency. Current theoretical models inadequately assess corrosion behaviors in…

Au nanoparticles at the TiO$_2$ surface can enhance the photocatalytic H$_2$ generation performances owing to their electron transfer co-catalytic ability. Key to maximize the co-catalytic effect is a fine control over Au nanoparticle size…

The use of proton exchange membrane (PEM) electrolyzers is the method of choice for the conversion of solar energy when frequently occurring changes of the current load are an issue. However, this technique requires electrolytes with low…

Electrocatalysis provides an avenue for transitioning the global energy dependence from fossil fuels to renewable energy sources. While electrocatalytic reactions are being used for several decades, recently, there is a growing interest for…

An efficient computational algorithm to implement a local operator approach to partitioning electronic energy in general molecular systems is presented. This approach, which rigorously defines the electronic energy on any subsystem within a…

A bimetallic Au-Pd catalyst supported on ceriazirconia with Au:Pd molar ratio 0.8 has been synthesized using a simultaneous deposition-precipitation method and oxidized at 250, 450, and 700 $^\circ$C in order to modify its particle size,…

Tailoring the physical properties of complex materials for targeted applications requires optimizing the microstructure and crystalline defects that influence electrical and thermal transport, and mechanical properties. Laser surface…

Solid electrolytes for solid-state Li-ion batteries are stimulating considerable interest for next-generation energy storage applications. The Li$_7$La$_3$Zr$_2$O$_{12}$ garnet-type solid electrolyte has received appreciable attention as a…

Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…

Surface chemistry is important across diverse fields such as corrosion and nanostructure synthesis. Unfortunately, many as-synthesized nanomaterials, including partially dealloyed nanoparticle catalysts for fuel cells, with highly active…

The interactions between nanoparticles and solvents play a critical role in the formation of complex, metastable nanostructures. However, direct observation of such interactions with high spatial and temporal resolution is challenging with…

We investigate the electron transfer from a dissociatively adsorbed H2 molecule to a Au(111) surface using the first-principles methods. A fractional electron transfers from a molecule to a substrate, and potential energy increases during…

Minerals, metals, and plastics are indispensable for a functioning modern society. Yet, their supply is limited causing a need for optimizing ore extraction and recuperation from recyclable materials.Typically, those processes must be…

Chemical separations are costly in terms of energy, time, and money. Separation methods are optimized with inefficient trial-and-error approaches that lack insight into the molecular dynamics that lead to the success or failure of a…

Optimising the photoelectrochemical performance of hematite photoanodes for solar water splitting requires better understanding of the relationships between dopant distribution, structural defects and photoelectrochemical properties. Here,…

Particle loss is the ultimate challenge for preparation of strongly correlated many-body states of photons. An established way to overcome the loss is to employ a stabilization setup that autonomously injects new photons in place of the…

Dislocations in oxides with ionic/covalent bonding hold the potential of harnessing versatile functionalities. Here, high-density dislocations in a large plastic zone in potassium niobate (KNbO3) crystals are mechanically introduced by…

Engineering structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Theoretically it has been suggested that solute segregation can trigger phase transitions…

The feasibility of low-energy fragmentation experiments using a magnetic spectrometer is discussed. The main challenge is the multiplicity of the ionic charge states, which can hamper the identification in both Z and A of the fragments.…