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Title

Gold and methane: A noble combination for delicate oxidation

AuthorsMowbray, Duncan J. ; Migani, Annapaola; Walther, Guido; Cardamone, David M.; Rubio, Angel
KeywordsHeterogeneous catalysis
DFT
O2
Nanoparticles
Aun
CH4
Issue Date2013
PublisherAmerican Chemical Society
CitationJournal of Physical Chemistry Letters 4(17): 3006-3012 (2013)
AbstractThe ability to partially oxidize methane at low temperatures and pressures would have important environmental and economic applications. Although methane oxidation on gold nanoparticles has been observed experimentally, our density functional theory (DFT) calculations indicate neither CH4, CH 3, nor H adsorb on a neutral gold nanoparticle. However, by positively charging gold nanoparticles, e.g., through charge transfer to the TiO2 substrate, CH4 binding increases while O2 binding remains relatively unchanged. We demonstrate that CH4 adsorption is via bonding with the metal s levels. This holds from small gold clusters (Au2) to large gold nanoparticles (Au201), and for all face-centered cubic (fcc) transition metal dimers. These results provide the chemical understanding necessary to tune the catalytic activity of metal nanoparticles for the partial oxidation of methane under delicate conditions. © 2013 American Chemical Society.
DescriptionarXiv:1308.5266
Publisher version (URL)http://dx.doi.org/10.1021/jz401553p
URIhttp://hdl.handle.net/10261/94955
DOI10.1021/jz401553p
Identifiersdoi: 10.1021/jz401553p
e-issn: 1948-7185
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