Computational Modelling Studies of PtS surfaces
Presented by Ms. Mamogo MASENYA on 9 Jul 2014 from 17:10 to 19:00
Type: Poster Presentation
Track: Track A - Division for Physics of Condensed Matter and Materials
Board #: A.380
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<sub>12.5</sub>Pd<sub>37.5</sub>S<sub>50</sub> 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.
P.E. Ngoepe, firstname.lastname@example.org, University of Limpopo