Data for "Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries"

This repository contains data for the publication "Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries". It contains two files: madeira.json and pathway_data.json <br> madeira.json contains the MAgnesium Dataset of Electrolyte and Interphase ReAgents (MADEIRA) - structural, thermochemical, redox, vibrational, and other properties of 11,502 species relevant to electrolyte decomposition and solid electrolyte interphase formation in Mg-ion batteries. Specifically, these species are most relevant to electrolytes based on Mg(TFSI)2/G2 (magnesium bistriflimide dissolved in diglyme). The dataset was generated in a manner similar to the previously published Lithium-Ion Battery Electrolyte (LIBE) dataset (DOI: 10.1038/s41597-021-00986-9). All properties in MADEIRA were calculated using the Q-Chem electronic structure code at the ωB97X-V/def2-TZVPPD/SMD level of theory, with SMD parameters appropriate for G2. <br> pathway_data.json contains the thermochemical and structural properties of 31 ground-state minima and 15 transition-states relevant to the decomposition of G2 and the formation of various evolved gases (namely C2H4, H2O, CH3OH, CH4, C2H6, and CH3OCH3). These species are named in the same way as they are in the manuscript text; ground-state minima are prefixed with "M", and transition-states are prefixed with "TS". Geometries were optimized using the Jaguar electronic structure code at the ωB97X-D/def2-SVPD/PCM level of theory using the dielectric constant of water. Thermodynamic properties are based on these same calculations, with the electronic energy calculated at a higher level of theory (ωB97M-V/def2-TZVPD/PCM).