Cover Feature: Assessing Solid Catalysts with Ionic Liquid Layers (SCILL) from Molecular Dynamics Simulations: On the Role of Local Charge Polarization (Chem. Eur. J. 57/2024)
Metal catalyst surfaces with interfaces to complex ad-layers or bulk phases of ionic liquids are within reach of molecular dynamics simulations. In their Concept (DOI: 10.1002/chem.202402036), S. Trzeciak and D. Zahn discuss the charge equilibration (QEq) method for dynamically adjusting atom-centred partial charges to model changes in local environments. Insights encompass the effect of molecule association and dissociation processes as well as externally applied voltages—thus paving the way to understanding complex interfaces in (electro-)catalysis from molecular modelling.
Authors
- Simon Trzeciak (ORCID: https://orcid.org/0000-0001-8883-3362)
- Dirk Zahn (ORCID: https://orcid.org/0000-0002-4303-3422)
Institutions
- Friedrich-Alexander-Universität Erlangen-Nürnberg (DE)
Publication Details
- Journal
- Chemistry - A European Journal
- Published
- 2024-10-11
- DOI
- https://doi.org/10.1002/chem.202485704
- Citations
- 3
- Primary Topic
- Ionic liquids properties and applications
- Type
- article
- Field-Weighted Citation Impact
- 0.32