AVS 61st International Symposium & Exhibition
    Accelerating Materials Discovery for Global Competitiveness Focus Topic Wednesday Sessions
       Session MG-WeM

Paper MG-WeM5
Manipulation of Site Reactivity at the Au Nanoparticle – Titania Interface through Alloying: Insights from Density Functional Theory

Wednesday, November 12, 2014, 9:20 am, Room 302

Session: Design of New Materials
Presenter: Sampyo Hong, University of Central Florida
Authors: S. Hong, University of Central Florida
T.S. Rahman, University of Central Florida
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It has been shown that in methanol decomposition, as in CO oxidation, on titania supported Au nanoparticle, the interfacial atoms are the most reactive [1]. When we replace the Au atom, to which methoxy is bonded at the interface of Au13/TiO2(110), by other 3d (Cr, Ni, Cu) and 5d (Pt, W) atoms, we find that the dopant atoms at the interface become more cationic than the original Au atom and the relevant activation energies for a H-C bond scission of methoxy bonded to them is reduced as compared to that for methoxy bonded to the original Au atom. On the basis of these results we propose that the activity of Au/TiO2 interface for reactions involving C-H scission of hydrocarbons would be enhanced by increasing the density of interfacial atoms with higher oxidization state than that of gold at the interface. Work supported in part by DOE Grant No. DOE-DE-FG02-07ER15842 [1] S. Hong and T. S. Rahman, J. Am. Chem. Soc.2013, 135, 7629.