Atomistic-Scale Simulations on Graphene Bending Near a Copper Surface
Atomistic-Scale Simulations on Graphene Bending Near a Copper Surface
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DOI：
10.3390/catal11020208
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发表时间：
2021-02-01
期刊：
影响因子：
3.9
通讯作者：
van Duin, Adri C. T.
中科院分区：
文献类型：
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作者：
Kowalik, Malgorzata;Hossain, Md Jamil;van Duin, Adri C. T.
石墨烯-催化剂表面相互作用的分子见解可以为具有石墨阳极界面的铜集流体的有效设计提供有用的信息。由于石墨烯弯曲会影响局部电子密度，因此它也应该反映其局部反应性。使用ReaxFF反应分子模拟，我们研究了石墨烯在真空中和铜表面附近的可能弯曲。我们描述了石墨烯弯曲的能量成本和与氢和铜的结合能与两个不同的ReaxFF参数集，证明了使用最近开发的ReaxFF参数集的石墨烯属性的相关性。此外，从我们的原子模拟获得的铜台阶边缘的悬垂角与实验测量确定的悬垂角吻合得很好，从而验证了ReaxFF的结果。
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.