Data sets

Most of the data sets published by NCCR Catalysis members are indexed on our Zenodo community.

Below is an index of those data sets and those that are published on other repositories.

Title DOI
Asymmetric Cyclopropanation and Epoxidation via a Catalytically Formed Chiral Auxiliary 10.5281/zenodo.5848181
Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis 10.5281/zenodo.6340467
Biocatalysed synthesis planning using data-driven learning 10.5281/zenodo.6361411
Colloidal-ALD-Grown Hybrid Shells Nucleate via a Ligand–Precursor Complex 10.5281/zenodo.6193067
Controlled Formation of Dimers and Spatially Isolated Atoms in Bimetallic Au-Ru Catalysts via Carbon-Host Functionalization 10.5281/zenodo.6325285
Direct Photoexcitation of Ethynylbenziodoxolones: An Alternative to Photocatalysis for Alkynylation Reactions** 10.5281/zenodo.5205584.
Elucidating the structure-dependent selectivity of CuZn towards methane and ethanol in CO2 electroreduction using tailored Cu/ZnO precatalysts 10.24435/materialscloud:3r-gn
Flame Spray Pyrolysis as a Synthesis Platform to Assess Metal Promotion in In2O3-Catalyzed CO2 Hydrogenation 10.19061/iochem-bd-1-219
Generalizing Performance Equations in Heterogeneous Catalysis from Hybrid Data and Statistical Learning 10.19061/iochem-bd-1-228 10.19061/iochem-bd-1-150 10.19061/iochem-bd-1-152
Genetic Optimization of Homogeneous Catalysts 10.24435/materialscloud:fz-sw
Improving the lifetime of hybrid CoPc@MWCNT catalysts for selective electrochemical CO2-to-CO conversion 10.17632/9jvgfbcm2j.1
Mechanistic routes toward C3products in copper-catalysed CO2electroreduction 10.19061/iochem-bd-1-175
NaviCatGA: A flexible Genetic Algorithm Optimizer for the NaviCat project 10.5281/zenodo.5786558
Redispersion strategy for high-loading carbon-supported metal catalysts with controlled nuclearity 10.5281/zenodo.6325256
Structure sensitivity of nitrogen–doped carbon–supported metal catalysts in dihalomethane hydrodehalogenation 10.19061/iochem-bd-1-210
The capping agent is the key: Structural alterations of Ag NPs during CO2 electrolysis probed in a zero-gap gas-flow configuration 10.5281/zenodo.6401829
Tosyloxybenziodoxolone: A Platform for Performing the Umpolung of Alkynes in One-Pot Transformations 10.5281/zenodo.5767223
Tracking high-valent surface iron species in the oxygen evolution reaction on cobalt iron (oxy)hydroxides 10.5281/zenodo.5723296
Visualisation and quantification of flooding phenomena in gas diffusion electrodes used for electrochemical reduction: A combined EDX/ICP–MS approach 10.5281/ZENODO.6037503
volcanic: Automated Generator of Volcano Plots 10.5281/zenodo.5760796
ZnO-Promoted Inverse ZrO2–Cu Catalysts for CO2-Based Methanol Synthesis under Mild Conditions 10.5281/zenodo.6319808
Oxidase-TypeCH/CHCouplingUsinganIsoquinoline-DerivedOrganicPhotocatalyst 10.5281/zenodo.6325397
Surface intermediates in In-based ZrO2-supported catalysts for hydrogenation of CO2 to methanol 10.1021/acs.jpcc.1c08814
Porous polyisothiocyanurates for selective palladium recovery and heterogeneous catalysis 10.5281/zenodo.6589973
A generalized machine learning framework to predict the space-time yield of methanol from thermocatalytic CO2 hydrogenation 10.5281/zenodo.6541445
Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts 10.5281/zenodo.6451293
Highly Selective Oxidative Dehydrogenation of Ethane to Ethylene via Chemical Looping with Oxygen Uncoupling through Structural Engineering of the Oxygen Carrier 10.1002/aenm.202200405
Performance descriptors of nanostructured metal catalysts for acetylene hydrochlorination 10.19061/opchem/bd-1-222 10.19061/iochem/bd-1-204
Automated Image Analysis for Single-Atom Detection in Catalytic Materials by Transmission Electron Microscopy 10.5281/zenodo.5931544
Palladium-Catalyzed trans-Hydroalkoxylation: Counterintuitive Use of an Aryl Iodide Additive to Promote C–H Bond Formation 10.5281/zenodo.6634788
Elucidation of Metal Local Environments in Single-Atom Catalysts Based on Carbon Nitrides 10.5281/zenodo.6359849
Elucidation of radical- and oxygenate-driven paths in zeolite-catalysed conversion of methanol and methyl chloride to hydrocarbons 10.5281/zenodo.6547649
Novel Ni Foam Catalysts for Sustainable Nitrate to Ammonia Electroreduction 10.5281/zenodo.6659731
Cracks as Efficient Tools to Mitigate Flooding in Gas Diffusion Electrodes Used for the Electrochemical Reduction of Carbon Dioxide 10.5281/zenodo.6421142
Copper Phosphonate Lamella Intermediates Control the Shape of Colloidal Copper Nanocrystals 10.5281/zenodo.6362954.
Electronic Regulation of Nickel Single Atoms by Confined Nickel Nanoparticles for Energy-Efficient CO2 Electroreduction 10.1002/anie.202203335
Long-chain hydrocarbons by CO2 electroreduction using polarized nickel catalysts 10.5281/zenodo.6331376 10.19061/iochem-bd-1-200
Sustainable polyesters via direct functionalization of lignocellulosic sugars 10.5281/zenodo.6482769
Na-β-Al2O3 stabilized Fe2O3 oxygen carriers for chemical looping water splitting: correlating structure with redox stability 10.1039/D1TA10507H
An Artificial Metalloenzyme Based on a Copper Heteroscorpionate Enables sp3 C–H Functionalization via Intramolecular Carbene Insertion 10.5281/zenodo.6793475
Assessing the environmental benefit of palladium-based single-atom heterogeneous catalysts for Sonogashira coupling 10.5281/zenodo.6135989