Dominant Kinetic Pathways of Graphene Growth in Chemical Vapor Deposition: The Role of Hydrogen

Abstract

The most popular way to produce graphene nowadays is chemical vapor deposition, where, surprisingly, H${}_2$ gas is routinely supplied even though it is a byproduct itself. In this study, by identifying dominant growing pathways via multiscale simulations, we unambiguously reveal the central role hydrogen played in graphene growth. Hydrogen can saturate the edges of a growing graphene island to some extent, depending on the H${}_2$ pressure. Although graphene etching by hydrogen has been observed in experiment, hydrogen saturation actually stabilizes graphene edges by reducing the detachment rates of carbon-contained species. Such a new picture well explains some puzzling experimental observations and is also instrumental in growth protocol optimization for two-dimensional atomic crystal van der Waals epitaxy.

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• Understanding High-Temperature Chemical Reactions on Metal Surfaces
• Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper during Chemical Vapor Deposition
• Ab initio thermodynamics of hydrocarbons relevant to graphene growth at solid and liquid Cu surfaces