11 datasets found

This dataset contains the computational files supporting the study Single atom iron catalyses CS hydrogenation on amorphous silica. The data document the reaction mechanism for...

This dataset contains all data generated during the study titled "Fischer-Tropsch Catalysis of Fe13 Nanoclusters on SiO2 Surfaces in Outer Space: A Quantum Mechanical Study." It...

This dataset contains all data generated during the study titled "Fischer-Tropsch Catalysis of Fe13 Nanoclusters on SiO2 Surfaces in Outer Space: A Quantum Mechanical Study." It...

This dataset contains the computational files supporting the study Single atom iron catalyses CS hydrogenation on amorphous silica. The data document the reaction mechanism for...

This file contains beamtime data regarding an experiment, where Pt migrated under oxidizing conditions from Pt/Al2O3 to spatially separated CeO2. Furthermore, DFT structures for...

<p>The direct conversion of methane-to-methanol remains a critical challenge in methane valorization. In this study, we unveil the crucial role of...

We present a large dataset of adsorption of H, C, N, O and S onto more than 2,000 metallic and bimetallic alloy surfaces, consisting of approximately 90,000 DFT calculations...

The CO₂ hydrogenation reaction to produce methanol holds great significance as it contributes to achieving a CO₂-neutral economy. Previous research identified isolated Cu⁺...

This dataset contains all data generated during the study titled "Fischer-Tropsch Catalysis of Fe13 Nanoclusters on SiO2 Surfaces in Outer Space: A Quantum Mechanical Study." It...

This dataset contains all data generated during the study titled "Fischer-Tropsch Catalysis of Fe13 Nanoclusters on SiO2 Surfaces in Outer Space: A Quantum Mechanical Study." It...

The 'overview.txt' file describes the files and their relations to the manuscript.