Probing oxidation-controlled proton transfer at the graphene oxide-water interface with deep neural network force fields
Understanding proton transfer at the aqueous graphene oxide (GO) interface is essential for developing and designing GO-based proton exchange membranes for fuel cells. By comparing GO sheets with two different oxidation levels using deep potential molecular dynamics (DPMD) simulations, we find that oxidized GO promotes interfacial proton release while reduced GO adsorbs protons.
Authors
- Rolf David (ORCID: https://orcid.org/0000-0001-5338-6267)
- Anne Milet (ORCID: https://orcid.org/0000-0002-1480-4451)
- Golam Azom (ORCID: https://orcid.org/0009-0007-6276-9930)
- Revati Kumar (ORCID: https://orcid.org/0000-0002-3272-8720)
- Toheeb O. Balogun
Institutions
- Louisiana State University (US)
- Centre National de la Recherche Scientifique (FR)
- Département de Chimie Moléculaire (FR)
- Université Grenoble Alpes (FR)
Publication Details
- Journal
- Chemical Communications
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5cc03431k
- Citations
- 2
- Primary Topic
- Analytical Chemistry and Sensors
- Type
- article
- Field-Weighted Citation Impact
- 1.47