There have been lots of investigations on the surface of Pt nanoparticles due to its importance in the catalytic field, e.g. water splitting photo-catalytically. So a Pt13H24 cluster system (Oh) is investigated by using DFT calculation. Electric properties of the Pt cluster were simulated. Desorption of hydrogen from Pt cluster in the form of molecules was observed during the MD (molecular dynamics) process after the Pt cluster was under heat-treatment at 2000K, which could be potentially used as the fuel. Another modification was to charge the Pt cluster by different amount of electrons, and the model is denoted as Pt13H24-n (n=6, 12, 18 and 24). A rate (mol/h) of hydrogen desorption is determined, together with the hydrogen dissociative activation energy. The results also reveal that high temperature favors the H2 desorption rate and a sharp increase of the desorption rate at around 1800K was observed on the Pt13H24-12 and Pt13H24-18 model.

Charged Pt-nanocatalyst: Ab initio dynamics of hydrogen reduction

244th National Meeting (2012)

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