Atomistic-Scale Simulations on Graphene Bending Near a Copper Surface

Molecular insights into graphene-catalyst surface interactions can provide useful information for the efficient design of copper current collectors with graphitic anode interfaces. As graphene bending can affect the local electron density, it should reflect its local reactivity as well. Using ReaxFF reactive molecular simulations, we have investigated the possible bending of graphene in vacuum and near copper surfaces. We describe the energy cost for graphene bending and the binding energy with hydrogen and copper with two different ReaxFF parameter sets, demonstrating the relevance of using the more recently developed ReaxFF parameter sets for graphene properties. Moreover, the draping angle at copper step edges obtained from our atomistic simulations is in good agreement with the draping angle determined from experimental measurements, thus validating the ReaxFF results.

Automated summary

Molecular insights into graphene-catalyst surface interactions can provide useful information for designing copper current collectors with graphitic anode interfaces. ReaxFF reactive molecular simulations were used to investigate graphene bending in vacuum and near copper surfaces, showing the relevance of using recently developed parameter sets. Additionally, atomistic simulations validated the draping angle at copper step edges, in agreement with experimental measurements.