CHARGED Pt-NANOCATALYST: ab initio DYNAMICS OF HYDROGEN REDUCTION

摘要

There have been lots of investigations on the Pt nanoparticles surface due to its importance in the catalytic field of hydrogenation, fuel-cell technologies and water splitting photo-catalytically. So a Pt_(13)H_(24) cluster system (O_h), is investigated by using DFT calculation. Electric properties of the Pt cluster were simulated. The simulation of a MD (molecular dynamics) process was also carried out after the Pt cluster was under heat-treatment at 2000K. Desorption of hydrogen in the form of molecules was observed during the MD process, which could be potentially used as the fuel. Another modification was to charge the Pt cluster by different amount of electrons. An elementary hydrogen evolution mechanism on the Pt surface can be established as H_(abs)+H_(abs)(or H~++ e~-) + Pta_(abs) →H2 + Pt. A rate (mol/h) of hydrogen desorption from the system is determined, together with the hydrogen dissociative activation energy.