Ontology highlight
ABSTRACT:
SUBMITTER: D'Amore M
PROVIDER: S-EPMC10694816 | biostudies-literature | 2023 Nov
REPOSITORIES: biostudies-literature
D'Amore Maddalena M Yang Moon Young MY Das Tridip T Ferrari Anna Maria AM Kim Minho M MM Rocca Riccardo R Sgroi Mauro M Fortunelli Alessandro A Goddard William A WA
The journal of physical chemistry. C, Nanomaterials and interfaces 20231115 47
In order to investigate Li<sub>2</sub>S as a potential protective coating for lithium anode batteries using superionic electrolytes, we need to describe reactions and transport for systems at scales of >10,000 atoms for time scales beyond nanoseconds, which is most impractical for quantum mechanics (QM) calculations. To overcome this issue, here, we first report the development of the reactive analytical force field (ReaxFF) based on density functional theory (DFT) calculations on model systems ...[more]