相关论文: Chemical and Morphological Transformations of a Ag…
We present lattice-gas modeling of the steady-state behavior in CO oxidation on the facets of nanoscale metal clusters, with coupling via inter-facet CO diffusion. The model incorporates the key aspects of reaction process, such as rapid CO…
This work presents a study on the application of Time-Resolved Ambient Pressure X-ray Photoelectron Spectroscopy (TR-APXPS) in association with chemometric techniques, specifically Principal Component Analysis (PCA) and Multivariate Curve…
Achieving both broad solar-spectrum absorption and strong redox capability is critical for semiconductor photocatalysts in environmental remediation and energy conversion. Herein, an S-scheme heterojunction photocatalyst is constructed by…
Ruthenium metal and its oxide stand out for their exceptional catalytic activity, stability in Oxygen Evolution Reactions (OER) and electrical conductivity, making them indispensable in electronics and electrocatalysis. In this study,…
Dissolution of CO$_2$ in water followed by the subsequent hydrolysis reactions is of great importance to the global carbon cycle, and carbon capture and storage. Despite enormous previous studies, the reactions are still not fully…
The fabrication of heterogeneous photocatalysts has received increasing research interest due to their potential applications for the degradation of organic pollutants in wastewater and the evolution of carbon-free hydrogen fuel via water…
In this study, the melting and coalescence of Au nanoparticles were investigated using molecular dynamics simulation. The melting points of nanoparticles were calculated by studying the potential energy and Lindemann indices as a function…
Hybrid structures formed between organic molecules and inorganic quantum dots can accomplish unique photophysical transformations by taking advantage of their disparate properties. The electronic coupling between these materials is…
Efficient discovery of electrocatalysts for electrochemical energy conversion reactions is of utmost importance to combat climate change. With the example of the oxygen reduction reaction we show that by utilising a data-driven discovery…
The early stage of the reactive interdiffusion in the Cu-Al system was investigated at 350 {\textdegree}C and 300 {\textdegree}C thanks to in-situ transmission electron microscopy. A special care was given to find conditions where the…
Copper-silver (CuAg) alloys are increasingly explored for applications in high-performance electrical and electronic systems, owing to their unique combination of high electrical and thermal conductivity and enhanced mechanical strength.…
When reactive fluids flow through a dissolving porous medium, conductive channels form, leading to fluid breakthrough. This phenomenon is important in geologic carbon storage, where the dissolution of CO2 in water increases the acidity and…
In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical reactions at surfaces. We have carried out such studies for…
Context. The photolysis of hydrogenated amorphous carbon, a-C(:H), dust by UV photon-irradiation in the laboratory leads to the release of H2 as well as other molecules and radicals. This same process is also likely to be important in the…
Weakly compacted fine particles of Ag4+xPb2O6-z which is iso-structural with Bystroem-Evers oxide Ag5Pb2O6 exhibit a novel class of physical properties, which includes an appearance of diamagnetism at t < 78 degrees Celsius, with…
We have observed with the 30-m IRAM telescope, the CSO telescope and the ISOsatellite (Infrared Space Observatory) the rotational lines of CO at millimeter, submillimeter and far infrared wavelengths in the direction of C-rich stellar…
In this work we investigate the dissociation of CO$_2$ on Cu(110) by performing density functional theory calculations using the vdW-DF2 exchange-correlation functional, with a potential energy surface parameterized using artificial neural…
Solid-state amorphization of crystalline copper nanolayers embedded in a Cu64Zr36 metallic glass is studied by molecular dynamics simulations for different orientations of the crystalline layer. We show that solid-state amorphization is…
Semiconductor nanocrystals (NCs) are the building blocks for the future opto-electronic devices, and other energy-harvesting applications. Although the energy demand has been increasing, energy sources are diminishing. Hydrogen, green…
CeO$_x$-based nanoforms are widely used in catalysis, or biomedical applications due to their redox activity and oxygen storage capacity. The key parameters determining their surface chemistry are the Ce$^{3+}$/Ce$^{4+}$ ratio and the…