Data for "Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases"

Abstract

Contained here is a JavaScript Object Notation (JSON)-formatted file called pfx_named_data.json. This file contains the structures (as serialized Pymatgen Molecule objects) and thermochemical properties of the reaction endpoints and TS reported in the article "Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases" (see DOI:10.26434/chemrxiv-2022-4bd1p-v2). The key for each key-value pair in pfx_named_data.json is the name of the species as reported in the main text or the Supporting Information. For instance, the data for TS11 would be found under the key "TS11". For reactions where species, namely LiF, HF, and CO2, are removed, two entries for the relevant endpoint are provided. The species with LiF, HF, and/or CO2 present are named "Mn", where n is the appropriate index; the species with the species removed are named "Mn-x", where x is the species that is removed. Where multiple species are removed, the name takes the form "Mn-x-y", where x and y are the species removed. All structures were optimized in Jaguar using the range-separated hybrid generalized gradient approximation (GGA) density functional ωB97X-D, def2-SVPD basis set, and Conductor-like Screening Model (COSMO) implementation of the polarizable continuum model (PCM) with water as the solvent. In Jaguar, all basis functions representing f and higher orbitals were removed to further reduce cost, making the basis more precisely def2-SVPD(-f). All TS were confirmed to have one imaginary frequency and to connect to the expected endpoints. The electronic energies of all TS and reaction endpoints (reactants and products) were corrected with single-point energy evaluations in Jaguar using range-separated hybrid meta-GGA functional ωB97M-V with the def2-TZVPD basis set in COSMO. To load this data in Python, use monty (https://github.com/materialsvirtuallab/monty): from monty.serialization import loadfn data = loadfn("pfx_named_data.json")</p