2024-01-152024-01-152023MALASPINA, Washington; COLHERINHAS, Guilherme; WEITZNER, Stephen E.; WOOD, Brandon C.; FILETI, Eudes Eterno. Ab initio dynamics of graphene and graphyne electrodes in vacuum and in the presence of electrolytes. Journal of Physical Chemistry C, Washington, v. 127, n. 13, p. 6515-6523, 2023. DOI: 10.1021/acs.jpcc.2c08699. Disponível em: https://pubs.acs.org/doi/10.1021/acs.jpcc.2c08699. Acesso em: 15 set. 2023.1932-7447e- 1932-7455https://pubs.acs.org/doi/10.1021/acs.jpcc.2c08699Graphene and graphyne electrodes are both relevant for electrochemical energy storage applications due to their unique physical, chemical, and electronic properties. Graphyne has been considered even more attractive than graphene due to its larger specific surface area, greater electronic mobility, and intrinsic band gap. The analyses presented here reveal relevant features of graphyne in an interaction with an electrolyte that can be useful for practical applications. Although there is already a considerable volume of work on graphyne, the analysis of its properties taking into account the dynamics of its network and the interaction with the condensed medium has not yet been presented. In this work, ab initio molecular dynamics simulations were performed to study the energetic, structural, spectroscopic, and electronic properties of graphene and graphyne electrodes in vacuum and in the presence of an electrolyte (EMIM-BF4). A detailed analysis of the electrode–electrolyte interaction is reported for both systems. Structural features are presented in terms of both radial and spatial distribution functions and angular orientation distributions. Power spectral analyses and molecular orbital maps provided important insights into the intermolecular interactions in graphene and graphyne systems, describing the main differences as well as revealing similarities between them.engAcesso RestritoArtigo10.1021/acs.jpcc.2c08699