Hostname: page-component-8448b6f56d-m8qmq Total loading time: 0 Render date: 2024-04-25T05:16:32.064Z Has data issue: false hasContentIssue false
  • English
  • Français

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:
mlnbrt@yahoo.com, UNAM, Physics Departament, Mexico D. F., Mexico
Jorge Castro
Affiliation:
jjcastro@fis.cinvestav.mx, CINVESTAV, Physics Departament, Mexico D. F., Mexico
Jorge Soto
Affiliation:
jrsoto@correo.unam.mx, UNAM, Physics Departament, Mexico D. F., Mexico
Enrique Yépez
Affiliation:
eyepez@correo.unam.mx, UNAM, Physics Departament, Mexico D. F., Mexico
Alipio Calles
Affiliation:
calles@servidor.unam.mx, UNAM, Physics Departament, Mexico D. F., Mexico
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1 Meunier, F. C., Breen, J. P., Zuzianuk, V., Olsson, M., and J. R.Ross, H.. J. Catal. 187, 493 (1999).Google Scholar
2 Shimizu, K., Satsuma, A., and Hattori, T., Appl. Catal. B 25, 239 (2000).Google Scholar
3 Sazama, P., Capek, L., Drobna, H., Sobalik, Z., Dedecek, J., Arve, K., and Witcherlova, B., J. Catal. 232, 302 (2005).Google Scholar
4 Breen, J. P., Burch, R., Hardacre, C., and Hill, C. J., J. Phys. Chem. B 109, 4805 (2005).Google Scholar
5 Grönbeck, H., Hellman, A., and Gavrin, A., J. Phys. Chem. A 111, 6062 (2007).Google Scholar
6 Hellman, A. and Grönbeck, H., J. Phys. Chem. C 113, 3674 (2009).Google Scholar
7 Wang, A. Q., Chang, C. M., and Mou, C. Y., J. Phys. Chem. B 109, 18860 (2005).Google Scholar
8 Liu, X., Wang, A., Yang, X., Zhang, T., Mou, C.Y., Su, D.S., and Li, J., Chem. Mater. 21, 410 (2009)Google Scholar
9 Yoon, B., Koskinen, P., Hubeer, B., Kostko, O., Issendorff, B. von, Hakkinen, H., Moseler, M., and Landman, U., ChemPhysChem 8, 157 (2007).Google Scholar
10 Tian, D., Zhang, H., and Zhao, J., Solid State Comm. 144, 174 (2007).Google Scholar
11ADF2009.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands.Google Scholar
12 Wang, C., Yin, H., Chan, R., Peng, S., Dai, S., and Sun, S., Chem. Mater. 21, 433 (2009).Google Scholar
13 Jellinek, J., Krissinel, E. B. in Theory of Atomic and Molecular Clusters, edited by Jellinek, J., (Springer, Berlin, 1999, p. 277).Google Scholar