Related papers: B dopant evolution in Pd catalysts after H evoluti…
High-density structures of sub-surface phosphorus dopants in silicon continue to garner interest as a silicon-based quantum computer platform, however, a much-needed confirmation of their dopant arrangement has been lacking. In this work,…
Hydrogen is a promising energy carrier and key agent for many industrial chemical processes1. One method for generating hydrogen sustainably is via the hydrogen evolution reaction (HER), in which electrochemical reduction of protons is…
In this work we aim at understanding the effect of n-type and p-type substitutional doping in the case of matrix-embedded and freestanding Si nanocrystals. By means of ab-initio calculations we identify the preferential positioning of the…
Low-cost transition metal high-entropy nanoalloys are emerging as sustainable alternatives to platinum group electrocatalysts. Synthesis conditions of single-phase solid solutions can alter phase stability, causing surface composition…
The compartmentalization of chemical reactions within droplets has advantages in low costs, reduced consumption of reagents and increased throughput. Reactions in small droplets have also been shown to greatly accelerate the rate of many…
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…
Proton exchange membrane fuel cells hold promise as energy conversion devices for hydrogen-based power generation and storage. However, the slow kinetics of the oxygen reduction at the cathode imposes the need for highly active catalysts,…
Electrochemical CO2 reduction reaction (CO2RR) using 2D nanomaterials has emerged as a sophisticated approach to mitigate industrial CO2 emissions. In this work, the potential application of pristine as well as strategically Fe, Co,…
It has been discovered that kinetics of structural changes in Pd and Pd-alloys under the influence of dissolved hydrogen seems to be non-trivial. As a rule, structural changes in these systems include correlation changes of co-existing…
Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for the CO oxidation reaction over Pd-based bimetallic…
Pd-based electro-catalysts are a key component to improve the methanol oxidation reaction (MOR) kinetics from alcohol fuel cells. However, the performance of such catalysts is degraded over time. To understand the microstructural/atomic…
We carried out a comparative study of the in-plane resistivity and optical spectrum of doped BaFe2As2 and investigated the doping evolution of the charge dynamics. For BaFe2As2, charge dynamics is incoherent at high temperatures. Electron…
Doping in transition metal dichalcogenide (TMD) monolayers provides a powerful method to precisely tailor their electronic, optical, and catalytic properties for advanced technological applications, including optoelectronics, catalysis, and…
Fluorite structure ferroelectrics, especially hafnium oxide, are widely investigated for their application in non-volatile memories, sensors, actuators, RF devices and energy harvesters. Due to the metastable nature of the ferroelectric…
We have developed a simple and straightforward way to realize controlled post-doping towards 2D transition metal dichalcogenides (TMDs). The key idea is to use low-kinetic energy dopant beams and a high-flux chalcogen beam at the same time,…
Understanding the behavior of nanobubbles (NBs) in various aqueous solutions is a challenging task. The present work investigates the effects of various surfactants (i.e., anionic, cationic, and nonionic) and pH medium on bulk NBs…
Copper dopants are varyingly reported to enhance photocatalytic activity at titanium dioxide surfaces through uncertain mechanisms. In order to interpret how copper doping might alter the performance of titanium dioxide photocatalysts in…
In an attempt to understand why catalytic methods for the growth of boron nitride nanotubes work much worse than for their carbon counterparts, we use first-principles calculations to study the energetics of elemental reactions forming N2,…
Disorder on the active d element site is usually very disruptive for conduction and long range order in perovskite transition metal oxides. However, in the background of phase competition such `B site' dopants also act to promote one…
We investigated the structural evolution of electrochemically fabricated Pd nanowires $\textit{in situ}$ by means of grazing-incidence transmission small- and wide-angle x-ray scattering (GTSAXS and GTWAXS), x-ray fluorescence (XRF) and…