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Title: Water (Non-)Interaction with MoO 3

Abstract

Molybdenum(VI) oxide (MoO3) is used in a number of technical processes such as gas filtration and heterogeneous catalysis. In these applications, the adsorption and dissociation of water on the surface can influence the chemistry of MoO3 and thus the course of heterogeneous reactions. We use ambient pressure X-ray photoelectron spectroscopy to study the interaction of water with a stoichiometric MoO3 surface and a MoO3 surface that features oxygen defects and hydroxyl groups. The experimental results are supported by density functional theory calculations. We show that on a stoichiometric MoO3(010) surface, where Mo sites are unavailable, water adsorption is strongly disfavored. Furthermore, the introduction of surface species, which can interact with the lone pairs on the water O atom, e.g., Mo5+ atoms or surface OH groups, promotes water adsorption. Dissociation of water is favored at unsaturated Mo sites, i.e., at oxygen vacancies, while water adsorbs molecularly at hydroxyl sites.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo; ORCiD logo [3]; ORCiD logo; ORCiD logo [4]; ORCiD logo [3];  [5]
+ Show Author Affiliations
  1. Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York 11973, United States
  2. Materials Theory, Department of Materials, ETH Zürich, Wolfgang-Pauli-Str. 27, 8093 Zürich, Switzerland
  3. Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland 20742, United States
  4. Department of Materials and Chemistry, Research Group Electrochemical and Surface Engineering (SURF), Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussels, Belgium
  5. Department of Inorganic Chemistry, Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES), Materials Sciences & Engineering Division
OSTI Identifier:
1543026
Alternate Identifier(s):
OSTI ID: 1542280; OSTI ID: 1756322
Report Number(s):
BNL-211846-2019-JAAM
Journal ID: ISSN 1932-7447
Grant/Contract Number:  
SC0012704; AC02-05CH11231
Resource Type:
Published Article
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Name: Journal of Physical Chemistry. C Journal Volume: 123 Journal Issue: 27; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY

Citation Formats

Head, Ashley R., Gattinoni, Chiara, Trotochaud, Lena, Yu, Yi, Karslıoğlu, Osman, Pletincx, Sven, Eichhorn, Bryan, and Bluhm, Hendrik. Water (Non-)Interaction with MoO 3. United States: N. p., 2019. Web. doi:10.1021/acs.jpcc.9b03822.
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Head, Ashley R., Gattinoni, Chiara, Trotochaud, Lena, Yu, Yi, Karslıoğlu, Osman, Pletincx, Sven, Eichhorn, Bryan, & Bluhm, Hendrik. Water (Non-)Interaction with MoO 3. United States. https://doi.org/10.1021/acs.jpcc.9b03822
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Head, Ashley R., Gattinoni, Chiara, Trotochaud, Lena, Yu, Yi, Karslıoğlu, Osman, Pletincx, Sven, Eichhorn, Bryan, and Bluhm, Hendrik. Thu . "Water (Non-)Interaction with MoO 3". United States. https://doi.org/10.1021/acs.jpcc.9b03822.
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@article{osti_1543026,
title = {Water (Non-)Interaction with MoO 3},
author = {Head, Ashley R. and Gattinoni, Chiara and Trotochaud, Lena and Yu, Yi and Karslıoğlu, Osman and Pletincx, Sven and Eichhorn, Bryan and Bluhm, Hendrik},
abstractNote = {Molybdenum(VI) oxide (MoO3) is used in a number of technical processes such as gas filtration and heterogeneous catalysis. In these applications, the adsorption and dissociation of water on the surface can influence the chemistry of MoO3 and thus the course of heterogeneous reactions. We use ambient pressure X-ray photoelectron spectroscopy to study the interaction of water with a stoichiometric MoO3 surface and a MoO3 surface that features oxygen defects and hydroxyl groups. The experimental results are supported by density functional theory calculations. We show that on a stoichiometric MoO3(010) surface, where Mo sites are unavailable, water adsorption is strongly disfavored. Furthermore, the introduction of surface species, which can interact with the lone pairs on the water O atom, e.g., Mo5+ atoms or surface OH groups, promotes water adsorption. Dissociation of water is favored at unsaturated Mo sites, i.e., at oxygen vacancies, while water adsorbs molecularly at hydroxyl sites.},
doi = {10.1021/acs.jpcc.9b03822},
journal = {Journal of Physical Chemistry. C},
number = 27,
volume = 123,
place = {United States},
year = {Thu Jun 20 00:00:00 EDT 2019},
month = {Thu Jun 20 00:00:00 EDT 2019}
}
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Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/acs.jpcc.9b03822
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Cited by: 31 works
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Figures / Tables:

Figure 1 Figure 1: The crystal structure of MoO3(010) contains bilayers of octahedrally coordinated Mo atoms and an oxygen-terminated surface. O atoms are shown in red and Mo in cyan.
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