Supplementary files to "Finding the Right TEMPO: Multi-Objective Virtual Screening and Experimental Validation of TEMPO Derivatives for Aqueous Redox Flow Battery Catholytes"

Zenodo (CERN European Organization for Nuclear Research)

Abstract

This archive contains the literature dataset, computational input and output data, molecular structures, and experimental electrochemical data associated with this study. Directory Structure .├── tempo_literature.csv├── computational_data/│ ├── gibbs_energy.csv│ ├── input.in│ └── reaction_smiles.csv└── experimental_data/ ├── DEA-TEMPO_CV.csv └── MC-TEMPO_CV.csv File Descriptions tempo_literature.csv Literature-derived experimental dataset used in this study. The dataset contains experimentally reported TEMPO derivatives compiled from the literature review, including: - Compound names as reported in the original publications- Redox potentials- Cycling-stability values per cycle and per day, where reported- DOI of the corresponding experimental source computational_data/ This directory contains the files required to reproduce the quantum-chemical calculations and subsequent descriptor calculations. computational_data/input.in ORCA 6.1 input file used for the quantum-chemical calculations. Molecular charge and spin multiplicity were assigned using RDKit. computational_data/reaction_smiles.csv CSV file containing SMILES representations of the molecular species considered in this study, including: - Reduced TEMPO derivatives- Oxidized TEMPO derivatives- Species associated with the modelled degradation pathways- Associated reaction identifiers computational_data/gibbs_energy.csv CSV file containing the absolute Gibbs free energies of all species listed in reaction_smiles.csv after geometry optimization. Energies are reported in Hartree (Eh). experimental_data/ This directory contains raw cyclic voltammetry data for the experimentally evaluated TEMPO derivatives. experimental_data/DEA-TEMPO_CV.csv Raw cyclic voltammetry data for DEA-TEMPO. The file contains 100 consecutive cyclic voltammetric scans recorded at a scan rate of 50 mV s^-1. experimental_data/MC-TEMPO_CV.csv Raw cyclic voltammetry data for MC-TEMPO. The file contains 100 consecutive cyclic voltammetric scans recorded at a scan rate of 50 mV s^-1. Notes For questions regarding the dataset or file formats, please contact the corresponding author.

Authors 5

1. Daniel Willimetz

   Fraunhofer Institute for Algorithms and Scientific Computing

   Affiliation as printed

   Fraunhofer Institute for Algorithms and Scientific Computing

2. Žak Ruben Šinkovec

   University of Cambridge

   Affiliation as printed

   University of Cambridge

3. Jan Hamaekers

   Fraunhofer-Gesellschaft

   Affiliation as printed

   Fraunhofer-Gesellschaft

4. Alexei A. Lapkin

   University of Cambridge

   Affiliation as printed

   University of Cambridge

5. Abhishek Khetan Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University