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|a E 1.99:1376537
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|a E 1.99:1376537
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|a Absolute Molecular Orientation of Isopropanol at Ceria (100) Surfaces
|h [electronic resource] :
|b Insight into Catalytic Selectivity from the Interfacial Structure.
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|a Washington, D.C. :
|b United States. Department of Energy. Office of Basic Energy Sciences ;
|a Oak Ridge, Tenn. :
|b distributed by the Office of Scientific and Technical Information, U.S. Department of Energy,
|c 2017.
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|a p. 14137-14146 :
|b digital, PDF file.
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|a text
|b txt
|2 rdacontent.
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|2 rdamedia.
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|a online resource
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|a Published through SciTech Connect.
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|a 06/12/2017.
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|a Journal of Physical Chemistry. C 121 26 ISSN 1932-7447 AM.
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|a Benjamin Doughty; Sriram Goverapet Srinivasan; Vyacheslav S. Bryantsev; Dongkyu Lee; Ho Nyung Lee; Ying-Zhong Ma; Daniel A. Lutterman.
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|a The initial mechanistic steps underlying heterogeneous chemical catalysis can be described in a framework where the composition, structure, and orientation of molecules adsorbed to reactive interfaces are known. However, extracting this vital information is the limiting step in most cases due in part to challenges in probing the interfacial monolayer with enough chemical specificity to characterize the surface molecular constituents. These challenges are exacerbated at complex or spatially heterogeneous interfaces where competing processes and a distribution of local environments can uniquely drive chemistry. To address these limitations, this work presents a distinctive combination of materials synthesis, surface specific optical experiments, and theory to probe and understand molecular structure at catalytic interfaces. Specifically, isopropanol was adsorbed to surfaces of the model CeO<sub>2</sub> catalyst that were synthesized with only the (100) facet exposed. Vibrational sum-frequency generation was used to probe the molecular monolayer, and with the guidance of density functional theory calculations, was used to extract the structure and absolute molecular orientation of isopropanol at the CeO<sub>2</sub> (100) surface. Our results show that isopropanol is readily deprotonated at the surface, and through the measured absolute molecular orientation of isopropanol, we obtain new insight into the selectivity of the (100) surface to form propylene. Our findings reveal key insight into the chemical and physical phenomena taking place at pristine interfaces thereby pointing to intuitive structural arguments to describe catalytic selectivity in more complex systems.
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|b AC05-00OR22725.
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| 650 |
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|a Inorganic, Organic, Physical, And Analytical Chemistry.
|2 edbsc.
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| 710 |
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|a Oak Ridge National Laboratory.
|4 res.
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|a United States.
|b Department of Energy.
|b Office of Basic Energy Sciences.
|4 spn.
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|a United States.
|b Department of Energy.
|b Office of Energy Efficiency and Renewable Energy.
|4 spn.
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|a United States.
|b Department of Energy.
|b Office of Scientific and Technical Information.
|4 dst.
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|u http://www.osti.gov/scitech/biblio/1376537
|z Full Text (via OSTI)
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|a .b107998658
|b 10-03-19
|c 10-03-19
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|a web
|b 10-03-19
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|f eng
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|a Information bridge
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|s 4ba308ab-a5f6-504a-a747-d20363879c7d
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|p Can circulate
|a University of Colorado Boulder
|b Online
|c Online
|d Online
|e E 1.99:1376537
|h Superintendent of Documents classification
|i web
|n 1
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