7-11 July 2014
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=16&confId=34"><font color=#0000ff>SAIP2014 Proceedings published on 17 April 2015</font></a>

Computational study of supported Pd catalyst for methane oxidation

9 Jul 2014, 14:00
D Les 201

D Les 201

Oral Presentation Track A - Division for Physics of Condensed Matter and Materials DPCMM1


Ms Moyahabo Hellen Chuma (University of Limpopo)

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Main supervisor (name and email)<br>and his / her institution

P.E. Ngoepe
Materials Modelling Centre
University of Limpopo

Abstract content <br> &nbsp; (Max 300 words)<br><a href="http://events.saip.org.za/getFile.py/access?resId=0&materialId=0&confId=34" target="_blank">Formatting &<br>Special chars</a>

Supported metal nanoparticles are at the heart of many industrial catalytic processes. Of particular significance are precious metal catalysts, which include the platinum group metals (PGM) for example Pt, Pd, Rh and noble metals such as Ag and Au. These metals find their way into processes as diverse as methane oxidation catalysts and emissions control technology [1-3]. A catalyst nanoparticle has a number of surface features, and it is important to know the relative activity of these different surface sites if predictions are made for improved materials. A pure metallic form of Pd was used to study the thermodynamics of the methane oxidation reaction over the flat Pd(111), Pd(100) and stepped Pd(211) surface. The calculations were carried out using the density functional theory (DFT) implemented within the GPAW code [4]. Reaction profile for methane oxidation on Pd(100), Pd(111) and Pd(211) shows similar trend indicating that both partial and complete oxidation are exothermic. It was also found that for all the possible reactions, the reaction profile of Pd(211) exhibit less adsorption energy and therefore the most preferred surface than Pd(100) and Pd(111) surfaces.

[3] C. Mateos-Pedrero, S.R. González-Carrazán, M.A. Soria and P. Ruíz, Catal. Today 203 (2013) 158-162
[2] C.R.K. Rao and D.C. Trivedi, Coord. Chem. Rev. 249 (2005) 613
[3] Y. Shao, J. Liu, Y. Wang and Y. Lin, J. Mater. Chem. 19 (2009) 46
[4] W. Kohn and L.J. Sham, Phys. Rev. A 140 (1965) 1133-1138

Primary author

Ms Moyahabo Hellen Chuma (University of Limpopo)


Dr Glenn Jones (Johnson Matthey Technology Centre) Prof. Hasani Chauke (University of Limpopo) Prof. Phuti Ngoepe (University of Limpopo)

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