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Study on Catalytic Properties of Metal Cluster/Low-Dimensional Carbon

Author: LvYongAn
Tutor: WangJianGuo
School: Zhejiang University of Technology
Course: Industrial Catalysis
Keywords: CNT Grapheme Point-defective Structure Doped Structure DFT
CLC: TB383.1
Type: Master's thesis
Year: 2011
Downloads: 88
Quote: 1
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Abstract


Low-dimensional carbon are attractive to a wide variety of research fields because of their unique optical, electrical, magnetic, and mechanical properties. The metal/low-dimensional carbon provide unique properties for many applications such as biosensors, nanodevices, and heterogeneous catalysis. Due to the mechanical stability and large surface area, Low-dimensional carbon have been regarded as a very promising catalyst support. Therefore, we investigate the properties and applications of metal/low-dimensional carbon （carbon nanotubes and graphene）.The adhesion of various sizes of Pt or Au clusters on the carbon nanotubes （CNT） with and without the point defect has been investigated by means of density functional theory （DFT）. For Pt clusters, our calculations show that the binding energies of Ptn clusters on the point defective CNT are more than three times than that on the point defective CNT. Likewise, for Au clusters, both experimental and theoretical studies show that point defects are the anchoring sites of Au nanoparticles. The mechanisms of enhanced bond between Pt or Au clusters and CNT via the point defects are explained mainly by the analysis of density of states. The stronger orbital hybridization between the Pt or Au atom and the carbon atom shows larger charge transfers on the defective CNT than on the defect free CNT, which allows the strong interaction between Pt or Au clusters and CNT.By means of density functional theory calculations, we demonstrate that the bonding between noble metal monomers and CNT can be modulated by the B-, N-doping. But the modulation mechanisms are strongly dependent on the doping element and metal. B-doping significantly enhances the adhesion of Au, Ag on CNT mainly via the formation the metal-B ionic bond. While N-doping enhance the adhesion of Au, Ag and Pt monomer on CNT due to the formation of stronger metal-carbon covalent bond than that on pristine CNT, which is caused by electron rich N-CNT.We investigate the selectivity difference between hydrogenation of acetophenone over CNT and commercial activated carbons （ACs） supported Pd catalysts, and its mechanistic study suggestes that the different adsorption modes of reaction intermediates on two kinds of catalysts are responsible for the dramatic selectivity difference.Our studies demonstrate that the doping of Al or Ga in graphene can more effectively enhance the interaction between N2O and graphene than pristine grapheme; Meanwhile, it is found that a perpendicular electric field can promote dissociation of N2O molecule adsorbing on the surface of Al or Ga doped grapheme. , Furthermore, the obtained result of N2O/Al-doped graphene under different magnitude electric field suggests that N2O molecule can be easily decomposed to N2 and O2 with appropriate electric field.

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