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O: Fachverband Oberflächenphysik
O 16: Nanoscale Heterogeneous Catalysis
O 16.12: Vortrag
Montag, 16. März 2020, 18:00–18:15, TRE Ma
Water-Gas Shift Activity on Au-Clusters Supported over TiO2(110) Surface: The Role of Planar Versus Non-Planar Au-Clusters — •Bhumi Baraiya1, Venu Mankad2, and Prafulla Jha1 — 1Department of Physics, Faculty of Science, The M. S. University of Baroda, Vadodara-390002, Gujarat, India — 2Department of Physics, School of Technology, GITAM, Hyderabad Campus, Hyderabad -502329, Telangana, India
Water-gas shift (WGS) reaction over transition metal nanoclusters supported on reducible oxides achieved noticeable attention by the surface scientists due to its great potential to improve catalytic activity compared to conventional catalysts. The two key factors for this reaction is a matter of intense debate, (1) the adsorption strength of carbon monoxide (CO) and (2) the dissociation of water (H2O). Herein, we have adopted dispersion-corrected density functional theory (DFT-D2) calculations to investigate WGS activity for the production of hydrogen (H2) over planar and non-planar Au clusters supported over TiO2(110) rutile surface. In quest of the most preferable site for co-adsorption, we studied adsorption energetics of H2O, CO and carboxyl (COOH) intermediate over various sites of Au over TiO2(110) rutile surface. Strong metal*support interactions stabilize Au-clusters which favor the formation of COOH through the dissociation of O*H bonds. The neighboring edges of non-planar Au-cluster are more suitable for CO and H2O adsorption for the formation of COOH by lowering the energy barrier below 0.5 eV compared to planar Au-clusters.