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• W2063402276 endingPage "064707" @default.
• W2063402276 startingPage "064707" @default.
• W2063402276 abstract "Growth of large-area, few-layer graphene has been reported recently through the catalytic decomposition of methane (CH4) over a Cu surface at high temperature. In this study, we used ab initio calculations to investigate the minimum energy pathways of successive dehydrogenation reactions of CH4 over the Cu (111) surface. The geometries and energies of all the reaction intermediates and transition states were identified using the climbing image nudged elastic band method. The activation barriers for CH4 decomposition over this Cu surface are much lower than those in the gas phase; furthermore, analysis of electron density differences revealed significant degrees of charge transfer between the adsorbates and the Cu atoms along the reaction path; these features reveal the role of Cu as the catalytic material for graphene growth. All the dehydrogenation reactions are endothermic, except for carbon dimer (C2) formation, which is, therefore, the most critical step for subsequent graphene growth, in particular, on Cu (111) surface." @default.
• W2063402276 created "2016-06-24" @default.
• W2063402276 creator A5060635888 @default.
• W2063402276 creator A5079008274 @default.
• W2063402276 date "2011-08-14" @default.
• W2063402276 modified "2023-10-18" @default.
• W2063402276 title "<i>Ab initio</i> calculations of the reaction pathways for methane decomposition over the Cu (111) surface" @default.
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• W2063402276 doi "https://doi.org/10.1063/1.3624524" @default.
• W2063402276 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21842949" @default.
• W2063402276 hasPublicationYear "2011" @default.
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