Investigating Charge Transfer Interactions in AuCeO Clusters Using Photoionization Efficiency Spectroscopy and Density Functional Theory.

07:00 EST 8th November 2019 | BioPortfolio

Summary of "Investigating Charge Transfer Interactions in AuCeO Clusters Using Photoionization Efficiency Spectroscopy and Density Functional Theory."

The properties of small cerium oxide and gold-cerium oxide clusters were explored as analogues for gold deposition at defect sites on a cerium oxide surface. CeO ( = 0-2) and AuCeO ( = 0-2) clusters were prepared in the gas phase and investigated using photoionization efficiency spectroscopy complemented by spectral simulations based on DFT calculations; purely theoretical investigations were conducted on the CeO, CeO, AuCeO, and AuCeO clusters due to these species not being detected. The optimized AuCeO ( = 0-3) cluster geometries are consistent with Au adsorption to oxygen vacancy sites while the AuCeO cluster correlates with Au adsorption to a CeO vacancy site. The electronic properties of the adsorbed Au atom depend strongly on the nature of the ceria adsorption site: O vacancy-adsorbed Au is negatively charged with a Ce → Au charge transfer occurring at the adsorption interface, whereas Au adsorbed to a CeO vacancy is positively charged with an Au → Ce charge transfer. The adsorbed Au atom is proposed to enhance the catalytic properties of the AuCeO cluster by (i) stabilizing the negatively charged Au atom on reduced AuCeO clusters to enhance nucleophilicity; (ii) increasing the electron accepting capability of the AuCeO species; (iii) destabilizing the HOMO of the AuCeO cluster; and (iv) facilitating the abstraction of additional surface oxygen atoms by reactants.


Journal Details

This article was published in the following journal.

Name: The journal of physical chemistry. A
ISSN: 1520-5215


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