Related papers: Combining first-principles modeling and symbolic r…
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…
MoS2 nanoparticles are proven catalysts for processes such as hydrodesulphurization and hydrogen evolution, but unravelling their atomic-scale structure under catalytic working conditions has remained significantly challenging. Ambient…
Sparse autoencoders (SAEs) are increasingly used for safety-relevant applications including alignment detection and model steering. These use cases require SAE latents to be as atomic as possible. Each latent should represent a single…
The random-phase approximation with second-order screened exchange (RPA+SOSEX) is a model of electron correlation energy with two caveats: its accuracy depends on an arbitrary choice of mean field, and it scales as $\mathcal{O}(n^5)$…
Surface oxidation processes are crucial for the functionality of Cu-based catalytic systems used for methanol synthesis, partial oxidation of methanol or the water-gas shift reaction. We assess the stability and population of the…
In the quest of green energy, Solid Oxide Fuel Cells (SOFC) have drawn considerable attention for chemical-to-electric energy conversion. In the present paper, we report an enhancement of ionic conductivity in Cu2P2-xVxO7 by vanadium…
The current study illustrates the successful synthesis of Ce$_{1.0}$Mn$_{0.9}$Co$_{0.1}$ nanoparticles, characterized through XRD, EPR, magnetization curves, and TEM/HRTEM/EDX analyses. These nanoparticles were then loaded into the carbon…
Two-dimensional (2D) molybdenum disulfide (MoS2) nanosheets have attracted attention as a promising and cost-effective alternative catalyst for the hydrogen evolution reaction (HER). However, their aggregation and poor conductivity limit…
The oxygen deficient CuO_x planes of the high-Tc superconductors REBa_2Cu_3O_{6+x} (RE denotes a rare-earth atom or yttrium) are studied. Starting from the Emery model for the Cu-O chain fragments, an extended ASYNNNI model is proposed to…
We assess heat and mass transfer limitations in in situ studies of model catalysts with a first-principles based multiscale modeling approach that integrates a detailed description of the surface reaction chemistry and the macro-scale flow…
Heterogeneous catalysis is an example of a complex materials function, governed by an intricate interplay of several processes, e.g., the different surface chemical reactions, and the dynamic re-structuring of the catalyst material at…
Pt-based electrocatalysts are the primary choice for fuel cells due to their superior oxygen reduction reaction (ORR) activity. To enhance ORR performance and durability, extensive studies have investigated transition metal alloying,…
Unravelling the origins of single-atom catalyst reactivity is a central challenge in heterogeneous catalysis research. A key question is whether the activity arises solely from atomic isolation or from distinct structural and electronic…
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…
Simulations of chemical reaction probabilities in gas surface dynamics require the calculation of ensemble averages over many tens of thousands of reaction events to predict dynamical observables that can be compared to experiments. At the…
Heterogeneous catalysts are the most important catalysts in industrial reactions. Nanocatalysts, with size ranging from hundreds of nanometers to the atomic scale, possess activities that are closely connected to their structural…
Core-level X-ray Photoelectron Spectroscopy (XPS) is often used to study the surfaces of heterogeneous copper-based catalysts, but the interpretation of measured spectra, in particular the assignment of peaks to adsorbed species, can be…
Photocatalytic hydrogen (H2) production and carbon dioxide (CO2) conversion to methane (CH4) are considered promising solutions for reducing CO2 emissions. However, the development of highly active photocatalysts is essential to efficiently…
Oxygen reduction catalysts frequently suffer from degradation under harsh operating conditions, and the limited understanding of the underlying mechanisms hampers the development of effective mitigation strategies. In this study, we…
We report on the development of two new Pt-free electrocatalysts (ECs) for the oxygen reduction reaction (ORR) based on graphene nanoplatelets (GNPs). We designed the ECs with a core-shell morphology, where a GNP core support is covered by…