Abstract
The electronic property of Pt supported on cation-exchanged Pt-M-ETS-10 [where M = Li, Na, K, Rb, Cs, Mg(OH), Ca(OH), Sr(OH), and Ba(OH) ions] depends on the location of Pt and the nature of the exchanged metal ion. Electronic changes on the Pt cluster are highly influenced when it is near TiO6 rather than SiO4 units. The benzene selectivity in the transformation of n-hexane over Pt-M-ETS-10 molecular sieves is found to correlate with the basicity of the exchanged cations and the average electron density of Pt. The relationship between electron density on Pt and the amount of CO2 adsorbed (from TPD) and the frequency of the ν3 band of CO2 adsorbed in FTIR is established. We report here the results of ab initio Hartree−Fock calculations on model clusters representing the Pt (active) site, molecular sieve with cations, Pt-M-molecular sieve, benzene, and H2S adsorbed over Pt-molecular sieve. Generally, the charge density on Pt decreases in the order Cs > Rb > K > Ba(OH) > Na > Sr(OH) > Ca(OH) > Li > Mg(OH) a...
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