Kavli Affiliate: David T. Limmer
| First 5 Authors: Leonardo Coello Escalante, David T. Limmer, , ,
| Summary:
Using molecular simulation and continuum dielectric theory, we consider how
electrochemical kinetics are modulated by twist angle in bilayer graphene
electrodes. By establishing a connection between twist angle and the screening
length of charge carriers within the electrode, we investigate how tunable
metallicity modifies the statistics of the electron transfer energy gap.
Constant potential molecular simulations show that the activation free energy
for electron transfer increases with screening length, leading to a
non-monotonic dependence on the twist angle. The twist angle alters the density
of states, tuning the number of thermally-accessible channels for electron
transfer and the reorganization energy by affecting the stability of the
vertically excited state through attenuated image charge interactions.
Understanding these effects allows us to express the Marcus rate of interfacial
electron transfer as a function of twist angle, consistent with a growing body
of experimental observations.
| Search Query: ArXiv Query: search_query=au:”David T. Limmer”&id_list=&start=0&max_results=3