SAIP2016

Density functional theory study of PtS surfaces

5 Jul 2016, 16:10

1h 50m

Kramer Law building

Board: A.143

Poster Presentation Track A - Division for Physics of Condensed Matter and Materials Poster Session (1)

Speaker

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, Pt_12.5Pd_37.5S₅₀ 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 (010) surface displayed the lowest energy, hence is the most stable. Furthermore, it was observed that the sodium isobutyl xanthate (SIBX) adsorbs stronger on the surface compared to sodium ethyl xanthate (SEX).

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

MSc

Apply to be<br> considered for a student <br> &nbsp; award (Yes / No)?

Yes

Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?

Yes

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

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

Please indicate whether<br>this abstract may be<br>published online<br>(Yes / No)

No