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Title: Experimental and Theoretical Characterization of Superoxide Complexes [W₂O₆(O₂⁻)] and [W₃O₉₋(O₂⁻)]: Models for the Interaction of O₂ with Reduced W Sites on Tungsten Oxide Surfaces

Abstract

Two O-rich tungsten oxide clusters, W2O8- and W3O11-, were produced and investigated by photoelectron spectroscopy and density functional theory calculations. The two anions are best considered as W2O6(O2-) and W3O9(O2-), respectively, each containing a side-on bound superoxide ligand, whereas the neutral clusters W2O8 and W3O11 are shown to involve O2 physisorbed to the W2O6 or W3O9 stoichiometric cluster. The current study indicates that the extra electron in W2O6- and W3O9- are capable of activating dioxygen by non-dissociative electron transfer (W 5d - O2 -*), and the two anionic clusters can be viewed as models for reduced defect sites on tungsten oxide surfaces for the chemisorption of O2.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
877581
Report Number(s):
PNNL-SA-47289
3227; 7201; 3227a; KC0301020; TRN: US200608%%428
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Angewandte Chemie International Edition; Journal Volume: 45; Journal Issue: 4
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CHEMISORPTION; ELECTRON TRANSFER; DENSITY FUNCTIONAL METHOD; PHOTOELECTRON SPECTROSCOPY; TUNGSTEN OXIDES; Environmental Molecular Sciences Laboratory

Citation Formats

Huang, Xin, Zhai, Hua JIN., Waters, Tom, Li, Jun, and Wang, Lai S. Experimental and Theoretical Characterization of Superoxide Complexes [W₂O₆(O₂⁻)] and [W₃O₉₋(O₂⁻)]: Models for the Interaction of O₂ with Reduced W Sites on Tungsten Oxide Surfaces. United States: N. p., 2006. Web. doi:10.1002/anie.200503652.
Huang, Xin, Zhai, Hua JIN., Waters, Tom, Li, Jun, & Wang, Lai S. Experimental and Theoretical Characterization of Superoxide Complexes [W₂O₆(O₂⁻)] and [W₃O₉₋(O₂⁻)]: Models for the Interaction of O₂ with Reduced W Sites on Tungsten Oxide Surfaces. United States. doi:10.1002/anie.200503652.
Huang, Xin, Zhai, Hua JIN., Waters, Tom, Li, Jun, and Wang, Lai S. Mon . "Experimental and Theoretical Characterization of Superoxide Complexes [W₂O₆(O₂⁻)] and [W₃O₉₋(O₂⁻)]: Models for the Interaction of O₂ with Reduced W Sites on Tungsten Oxide Surfaces". United States. doi:10.1002/anie.200503652.
@article{osti_877581,
title = {Experimental and Theoretical Characterization of Superoxide Complexes [W₂O₆(O₂⁻)] and [W₃O₉₋(O₂⁻)]: Models for the Interaction of O₂ with Reduced W Sites on Tungsten Oxide Surfaces},
author = {Huang, Xin and Zhai, Hua JIN. and Waters, Tom and Li, Jun and Wang, Lai S.},
abstractNote = {Two O-rich tungsten oxide clusters, W2O8- and W3O11-, were produced and investigated by photoelectron spectroscopy and density functional theory calculations. The two anions are best considered as W2O6(O2-) and W3O9(O2-), respectively, each containing a side-on bound superoxide ligand, whereas the neutral clusters W2O8 and W3O11 are shown to involve O2 physisorbed to the W2O6 or W3O9 stoichiometric cluster. The current study indicates that the extra electron in W2O6- and W3O9- are capable of activating dioxygen by non-dissociative electron transfer (W 5d - O2 -*), and the two anionic clusters can be viewed as models for reduced defect sites on tungsten oxide surfaces for the chemisorption of O2.},
doi = {10.1002/anie.200503652},
journal = {Angewandte Chemie International Edition},
number = 4,
volume = 45,
place = {United States},
year = {Mon Jan 16 00:00:00 EST 2006},
month = {Mon Jan 16 00:00:00 EST 2006}
}