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The Interaction of CO and O2 with the Supported Pt Single-Atoms on TiO2(110)
Shihui Dong
University of Science and Technology of China
Abstract:
In view of the high activity of Pt single atoms (SAs) in the low-temperature oxidation of CO, we investigate the adsorption behavior of Pt SAs on reduced rutile TiO2(110) surface and their interaction with CO and O2 molecules using scanning tunneling microscopy and density function theory calculations. Pt SAs were prepared on the TiO2(110) surface at 80 K, showing their preferred adsorption sites at the oxygen vacancies. We characterized the adsorption configurations of CO and O2 molecules separately to the TiO2-supported Pt SA samples at 80 K. It is found that the Pt SAs tend to capture one CO to form Pt-CO complexes, with the CO molecule bonding to the fivefold coordinated Ti (Ti5c) atom at the next nearest neighbor site. After annealing the sample from 80 to 100 K, CO molecules may diffuse, forming another type of complexes, Pt-(CO)2. For O2 adsorption, each Pt SA may also capture one O2 molecule, forming Pt-O2 complexes with the O2 bonding to either the nearest or the next nearest neighboring Ti5c sites. Our study provides the single-molecule-level knowledge of the interaction of CO and O2 with Pt SAs, which represent the important initial states of the reaction between CO and O2.
Key words:  Rutile TiO2, Single atom catalysis, CO oxidation, Scanning tunneling microscope
FundProject:
The Interaction of CO and O2 with the Supported Pt Single-Atoms on TiO2(110)
董世辉
中国科学技术大学
摘要:
In view of the high activity of Pt single atoms (SAs) in the low-temperature oxidation of CO, we investigate the adsorption behavior of Pt SAs on reduced rutile TiO2(110) surface and their interaction with CO and O2 molecules using scanning tunneling microscopy and density function theory calculations. Pt SAs were prepared on the TiO2(110) surface at 80 K, showing their preferred adsorption sites at the oxygen vacancies. We characterized the adsorption configurations of CO and O2 molecules separately to the TiO2-supported Pt SA samples at 80 K. It is found that the Pt SAs tend to capture one CO to form Pt-CO complexes, with the CO molecule bonding to the fivefold coordinated Ti (Ti5c) atom at the next nearest neighbor site. After annealing the sample from 80 to 100 K, CO molecules may diffuse, forming another type of complexes, Pt-(CO)2. For O2 adsorption, each Pt SA may also capture one O2 molecule, forming Pt-O2 complexes with the O2 bonding to either the nearest or the next nearest neighboring Ti5c sites. Our study provides the single-molecule-level knowledge of the interaction of CO and O2 with Pt SAs, which represent the important initial states of the reaction between CO and O2.
关键词:  Rutile TiO2, Single atom catalysis, CO oxidation, Scanning tunneling microscope
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