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...

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Veröffentlicht in:	Catalysts 2021-02, Vol.11 (2), p.208
Hauptverfasser:	Kowalik, Malgorzata, Hossain, Md Jamil, Lele, Aditya, Zhu, Wenbo, Banerjee, Riju, Granzier-Nakajima, Tomotaroh, Terrones, Mauricio, Hudson, Eric W., van Duin, Adri C. T.
Format:	Artikel
Sprache:	eng
Schlagworte:	Bending binding energy with hydrogen and copper Carbon Catalysts Chemical reactions Chemistry Copper copper surface draping angle at copper step edge Electrolytes Electron density Energy Energy costs Graphene Graphical user interface Hydrogen-based energy INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Mechanical properties Parameters ReaxFF reactive molecular dynamics Simulation
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