Atomistic-scale simulations on graphene bending near a copper surface

Malgorzata Kowalik, Md Jamil Hossain, Aditya Lele, Wenbo Zhu, Riju Banerjee, Tomotaroh Granzier-Nakajima, Mauricio Terrones, Eric W. Hudson, Adri C.T. van Duin

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish (US)
Article number208
Pages (from-to)1-12
Number of pages12
JournalCatalysts
Volume11
Issue number2
DOIs
StatePublished - Feb 2021

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Physical and Theoretical Chemistry

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