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Measurements of d-band Center Shifts of Titanium Dioxide Catalyst Using Gold Nanoparticles in Carbon Monoxide Oxidation Reaction

Author: Ahmed K. Jwad, Hussain A. Fadil, Sami R. Hmeed, Abbas K. Hashem
Journal: Iraqi Journal of Applied Physics المجلة العراقية للفيزياء التطبيقية ISSN: 18132065 23091673 Year: 2018 Volume: 14 Issue: 3 Pages: 3-11
Publisher: iraqi society for alternative and renewable energy sources and techniques الجمعية العراقية لمصادر وتقنيات الطاقة البديلة والمستجدة


It was reported previously that O adatoms adsorbed dissociatively on the 5-fold Ti rows of rutile TiO2 made the surface O-rich and reacted with CO molecules to form CO2. An electronic charge transfer taking place from gold nano-clusters to the O-rich TiO2 support played a crucial role to enhance the catalytic activity. In this study, we have further accumulated experimental data for the CO oxidation reaction enhanced by gold nano-clusters on the TiO2 surface. Based on the results obtained here and previously, we propose an “interface dipole model”, which explains the strong activity of Au nano-clusters supported on O-rich TiO2 in CO oxidation reaction. Simultaneously, we also discuss the cationic cluster model and the d-band model. The latter is, in particular, widely accepted to explain the activities of heterogeneous catalysts. Contrary to the d-band model, our ab initio calculations demonstrate that the d-band center for Au nano-clusters moves apart from the Fermi level with decreasing the cluster size and this is due to contraction of the Au-Au bond length.

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