Abstract

The physical-chemistry of the graphene/aqueous–electrolyte interface underpins the operational conditions of a wide range of devices. Despite its importance, this interface is poorly understood due to the challenges faced in its experimental characterization and the difficulty of developing models that encompass its full physics. In this talk I’ll present the simulation methods we have developed to model such interface and how modelling can aid the full characterization of this interface.

[1] J. D. Elliott et al., J. Mater. Chem. C, 2022, 10, 15225-15262 [2] Z. Wei et al., Carbon, 2022, 198, 132-141 [3] C. D. Williams et al., Nanoscale, 2022, 14, 3467-3479 [4] N. DiPasquale et al., J. Comp. Theory and Sim, 2021, 17, 4477-4485 [5] J. D. Elliott et al., J. Comp. Theory and Sim, 2020, 16, 5253-5263 [6] C. D. Williams et al., J. Phys. Chem. Lett, 2017, 8, 703-708