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Structure and catalytic properties o...

Huang, Xing.

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Structure and catalytic properties of ultra-small ceria nanoparticles.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Structure and catalytic properties of ultra-small ceria nanoparticles./
Author:	Huang, Xing.
Description:	197 p.
Notes:	Source: Dissertation Abstracts International, Volume: 76-01(E), Section: B.
Contained By:	Dissertation Abstracts International76-01B(E).
Subject:	Materials science. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3582846
ISBN:	9781321223064

Structure and catalytic properties of ultra-small ceria nanoparticles.
Huang, Xing.

Structure and catalytic properties of ultra-small ceria nanoparticles. - 197 p.

Source: Dissertation Abstracts International, Volume: 76-01(E), Section: B.

Thesis (Ph.D.)--University of Kentucky, 2014.

This item must not be sold to any third party vendors.

Cerium dioxide (ceria) is an excellent catalytic material due to its ability to both facilitate oxidation/reduction reactions as well as store/release oxygen as an oxygen buffer. The traditional approach to assess and improve ceria's catalytic behavior focuses on how efficiently O-vacancies can be generated and/or annihilated within the material, and how to extend established understandings of "bulk" ceria to further explain the greatly enhanced catalytic behavior of ultra-small ceria nanoparticles (uCNPs) with sizes less than 10 nm. Here, using density functional theory (DFT) calculations, we reexamine the atomic and electronic structures of uCNPs, especially their surface configurations. A unique picture dissimilar to the traditional point of view emerges from these calculations for the surface structure of uCNPs. uCNPs similar to those obtained by experimental synthesis and applied in catalytic environments exhibit core-shell like structures overall, with under-stoichiometric, reduced CNP "cores" and over-stoichiometric, oxidized surface "shells" constituted by various surface functional groups, e.g., Ox and/or OH surface groups. Therefore, their catalytic behavior is dominated by surface chemistry rather than O-vacancies. Based on this finding, reaction pathways of two prevalent catalytic reactions, namely CO oxidation and the water-gas shift reaction over uCNPs are systematically investigated. Combined, these results demonstrate an alternative understanding of the surface structure of uCNPs, and provide new avenues to explore and enhance their catalytic behavior, which is likely applicable to other transition metal oxide nanoparticles with multivalent ions and very small sizes.

ISBN: 9781321223064Subjects--Topical Terms:

543314
Materials science.

Structure and catalytic properties of ultra-small ceria nanoparticles.
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100 1 $a Huang, Xing. $3 2095203
245 1 0 $a Structure and catalytic properties of ultra-small ceria nanoparticles.
300 $a 197 p.
500 $a Source: Dissertation Abstracts International, Volume: 76-01(E), Section: B.
500 $a Advisers: Matthew J. Beck; Yang-Tse Cheng.
502 $a Thesis (Ph.D.)--University of Kentucky, 2014.
506 $a This item must not be sold to any third party vendors.
506 $a This item must not be added to any third party search indexes.
520 $a Cerium dioxide (ceria) is an excellent catalytic material due to its ability to both facilitate oxidation/reduction reactions as well as store/release oxygen as an oxygen buffer. The traditional approach to assess and improve ceria's catalytic behavior focuses on how efficiently O-vacancies can be generated and/or annihilated within the material, and how to extend established understandings of "bulk" ceria to further explain the greatly enhanced catalytic behavior of ultra-small ceria nanoparticles (uCNPs) with sizes less than 10 nm. Here, using density functional theory (DFT) calculations, we reexamine the atomic and electronic structures of uCNPs, especially their surface configurations. A unique picture dissimilar to the traditional point of view emerges from these calculations for the surface structure of uCNPs. uCNPs similar to those obtained by experimental synthesis and applied in catalytic environments exhibit core-shell like structures overall, with under-stoichiometric, reduced CNP "cores" and over-stoichiometric, oxidized surface "shells" constituted by various surface functional groups, e.g., Ox and/or OH surface groups. Therefore, their catalytic behavior is dominated by surface chemistry rather than O-vacancies. Based on this finding, reaction pathways of two prevalent catalytic reactions, namely CO oxidation and the water-gas shift reaction over uCNPs are systematically investigated. Combined, these results demonstrate an alternative understanding of the surface structure of uCNPs, and provide new avenues to explore and enhance their catalytic behavior, which is likely applicable to other transition metal oxide nanoparticles with multivalent ions and very small sizes.
520 $a KEYWORDS: density functional theory, ceria nanoparticles, surface, catalysis, thermodynamics.
590 $a School code: 0102.
650 4 $a Materials science. $3 543314
650 4 $a Physical chemistry. $3 1981412
650 4 $a Nanoscience. $3 587832
690 $a 0794
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710 2 $a University of Kentucky. $b Chemical and Materials Enigeering. $3 3177109
773 0 $t Dissertation Abstracts International $g 76-01B(E).
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791 $a Ph.D.
792 $a 2014
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3582846