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Structural Properties of the Bimetallic Cluster Au12Ag6 on the NOx (x=1,2,3) Adsorption Processes

Published online by Cambridge University Press:  31 January 2011

Bertha Molina ,
Jorge Castro ,
Jorge Soto ,
Enrique Yépez  and
Alipio Calles
Bertha Molina
Affiliation:
[email protected], UNAM, Physics Departament, Mexico D. F., Mexico
Jorge Castro
Affiliation:
[email protected], CINVESTAV, Physics Departament, Mexico D. F., Mexico
Jorge Soto
Affiliation:
[email protected], UNAM, Physics Departament, Mexico D. F., Mexico
Enrique Yépez
Affiliation:
[email protected], UNAM, Physics Departament, Mexico D. F., Mexico
Alipio Calles
Affiliation:
[email protected], UNAM, Physics Departament, Mexico D. F., Mexico
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Abstract

It has been shown that Au and Ag nanoparticles present catalytic properties of pollutant gases, product of the hydrocarbons combustion processes, whose efficiency is strongly dependant on their size, morphology and supporting material. The activity of Ag subnanometric particles supported on alumina in the NOx reduction mechanism, for the reaction HC-SCR (Hydrocarbon Selective Catalytic Reaction) is a good example of these catalytic properties. It is also well established that both Au and Ag nanoparticles are oxygen poisoning resistant and that in certain reactions the bimetallic combination may be more efficient than their isolated parts. In this work we present a DFT calculation of the NOx (x =1, 2, 3) adsorption energies on the Au12Ag6 cluster surface. It is also discussed the possible synergetic effect of the different configurations, forming small Ag islands composed of one to five atoms, on the surface of the bimetallic cluster. The analysis was done using DFT in the ZORA approximation.

Keywords

simulationalloynanostructure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1217: Symposium Y – Catalytic Materials for Energy, Green Processes and Nanotechnology , 2009 , 1217-Y08-32
Copyright
Copyright © Materials Research Society 2010

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