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 Modelling Studies of PtS surfaces

9 Jul 2014, 17:10
1h 50m
D Ring ground level

D Ring ground level

Board: A.380
Poster Presentation Track A - Division for Physics of Condensed Matter and Materials Poster2


Ms Mamogo Masenya (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>

Precious metal sulphides such as PtS and PdS are major compounds occurring in the Pt and Pd ores, and play an important role as catalyst in the petroleum refining industry. In our previous work, the PtS and PdS minerals were investigated using density functional methods within planewave pseudopotential methods and predicted stability of PtS, Pt12.5Pd37.5S50 and PdS phases. The current study is based on the surface properties of PtS and their interaction with oxygen and water molecules. It was found that the (101) surface displayed the lowest energy, hence is the most stable. Interestingly, the adsorption of oxygen show preferential to Pt atom, whereas with hydration of the surface gives a non-spontaneous reaction.

Level for award<br>&nbsp;(Hons, MSc, <br> &nbsp; PhD)?


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

P.E. Ngoepe, phuti.ngoepe@ul.ac.za, University of Limpopo

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Primary author

Ms Mamogo Masenya (University of Limpopo)


Prof. Phuti Ngoepe (University of Limpopo)

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