Formation of one-dimensional Pt structures in VET-type zeolites: a combined force field and first principles study

Abstract

The viability of forming stable one-dimensional Pt structures inside the pores of VET-type zeolites is evaluated in this study by using molecular simulations. The resulting nanostructures were optimised and analysed as formed both inside and outside the zeolite. The results show that, theoretically, it is possible to obtain thermally stable ultrathin nanowires in VET zeolites with a low Si/Al ratio using high temperatures during formation. The results also show that the structures obtained with the pcff force field for the ultrathin nanowires are qualitatively similar to those obtained after geometric optimisation with DFT.

Keywords:

• molecular simulations
• zeolites
• nanowires
• platinum
• template synthesis

Acknowledgements

We would like to acknowledge the Chemical Engineering Department of the University of Puerto Rico, the NSF founded Institute of Functional Nanomaterials and the SLOAN Foundation for their financial support. We are also grateful for the support, advice and assistance of Dr Yasuyuki Ishikawa, Department of Chemistry, University of Puerto Rico, Río Piedras, and his former graduate student Dr Juan Santana.

Notes

¹ Accelrys in Material Studio Software (Versions 4.0 and 5.5).