期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 17, 期 39, 页码 26191-26197出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp03930d
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资金
- Ministry of Science and Technology of Republic of China [NSC 102-2113-M-003-008-MY4]
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 (Pt-2/GO). In our calculations, a CH4 molecule can be adsorbed around the Pt atoms of the Pt-2/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 d(z2) 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 Pt-2/GO sheet, this molecule can react with activated CH4 according to mechanisms of form 2CH(4) +O-2 ->([Pt2/GO]) 2CH(3)OH, and restore the original Pt-2/GO sheet.
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