Density-functional calculations of the conversion of methane to methanol on platinum-decorated sheets of graphene oxide

Shiuan Yau Wu, Chien Hao Lin, Jia Jen Ho

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By means of calculations based on density-functional theory (DFT), we have investigated the conversion of methane on two platinum atoms supported with a graphene-oxide sheet (Pt2/GO). In our calculations, a CH4 molecule can be adsorbed around the Pt atoms of the Pt2/GO sheet with adsorption energies within -0.11 to -0.53 eV; an elongated C-H bond indicates that Pt atoms on that sheet can activate the C-H bond of a CH4 molecule. The role of the GO sheet in the activation of CH4 was identified according to an analysis of the electronic density: the GO sheet induces the d-band of Pt atoms to generate several specific dz2 state features above the Fermi level, which enabled the activation of the C-H bond of CH4 in generating an evident area of overlap with the hydrogen s orbital of the C-H bond. Upon a dioxygen molecule being added onto the Pt2/GO sheet, this molecule can react with activated CH4 according to mechanisms of form, and restore the original Pt2/GO sheet.

Original languageEnglish
Pages (from-to)26191-26197
Number of pages7
JournalPhysical Chemistry Chemical Physics
Issue number39
Publication statusPublished - 2015 Sep 4


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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