Abstract
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.
Highlights
Graphene, a two-dimensional sp-carbon-based material, has attracted a very high level of attention since its successful isolation in 2004 [1,2]
All presented simulations were performed with the ADF simulation software [29], and simulation snapshots were generated with use of VMD (Visual Molecular Dynamics) [30] Open Visualization Tool (OVITO) [31]
Catalysts 2021, 11, x FOR PEER REVsIuEbWstrate by chemical vapor deposition (CVD), and the sample is studied by a sc7aonfn1i3ng tunneling microscope (STM) to find flat terraces separated by Cu step edges over which the graphene sheet drapes
Summary
A two-dimensional sp-carbon-based material, has attracted a very high level of attention since its successful isolation in 2004 [1,2]. This graphene rippling is highly relevant for graphenebased anode materials, both for charge/discharge behavior and chemical interactions with the electrolyte, as well as for physical and chemical interactions with the current collector. Striving to enhance battery performance, several studies have explored copper current collectors with graphitic anode interfaces [10,11,12,13]. As an initial step toward developing a ReaxFF description for copper current collector/graphene interfaces, we evaluated our recently developed Cu-C force field, which includes the revised graphene parameters from Srinivasan et al (2015) [21], in order to assess its potential to describe such interfaces. Results indicate that the ReaxFF Cu-C force field is capable of reproducing graphene’s mechanical properties and provides useful information on its interactions with a metal surface, which validates the future use of ReaxFF for current collector interfaces in batteries. The eReaxFF work reported by Islam et al [22] demonstrates electron motion in several carbon-based systems, and this can be extended to graphitic systems in order to capture the electronic response of graphene
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