Oxygen ion transport in doped ceria: effect of vacancy trapping
Trivalent dopants in the CeO 2 lattice generate oxygen vacancies in the lattice, which is vital to oxygen diffusion. However, the dopants also have two detrimental effects on the oxygen vacancy migration: trapping the oxygen vacancies in the dopant and blocking the vacancy migration by increasing th...
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| Veröffentlicht in: | Journal of materials chemistry. A, Materials for energy and sustainability Materials for energy and sustainability, 2021-06, Vol.9 (24), p.13883-13889 |
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| creator | Kilic, Mehmet Emin Lee, Jong-Ho Lee, Kwang-Ryeol |
| description | Trivalent dopants in the CeO
2
lattice generate oxygen vacancies in the lattice, which is vital to oxygen diffusion. However, the dopants also have two detrimental effects on the oxygen vacancy migration: trapping the oxygen vacancies in the dopant and blocking the vacancy migration by increasing the energy barrier for the vacancy transport. We studied the diffusion of oxygen in Gd doped CeO
2
with La or Y co-dopants by using molecular dynamics (MD) simulation and compared them with the vacancy trapping and blocking behavior by the dopants. The trapping was characterized by the coordination number (CN) of cations statistically analyzed on a large scale. The blocking caused by the dopants was investigated by first principles nudged elastic band analysis. We found that the oxygen diffusion measured by the mean square displacement of oxygen in doped CeO
2
is enhanced when the trapping of oxygen vacancies is reduced by the co-doping. In contrast, the change in the energy barrier against oxygen migration in the co-doped lattice is not consistent with the diffusion behavior. This result evidently shows that the oxygen ion transport is governed by the trapping of oxygen vacancies.
The diffusion of oxygen in a ceria electrolyte is governed by the vacancy trapping effect of trivalent dopants. |
| doi_str_mv | 10.1039/d1ta00926e |
| format | Article |
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2
lattice generate oxygen vacancies in the lattice, which is vital to oxygen diffusion. However, the dopants also have two detrimental effects on the oxygen vacancy migration: trapping the oxygen vacancies in the dopant and blocking the vacancy migration by increasing the energy barrier for the vacancy transport. We studied the diffusion of oxygen in Gd doped CeO
2
with La or Y co-dopants by using molecular dynamics (MD) simulation and compared them with the vacancy trapping and blocking behavior by the dopants. The trapping was characterized by the coordination number (CN) of cations statistically analyzed on a large scale. The blocking caused by the dopants was investigated by first principles nudged elastic band analysis. We found that the oxygen diffusion measured by the mean square displacement of oxygen in doped CeO
2
is enhanced when the trapping of oxygen vacancies is reduced by the co-doping. In contrast, the change in the energy barrier against oxygen migration in the co-doped lattice is not consistent with the diffusion behavior. This result evidently shows that the oxygen ion transport is governed by the trapping of oxygen vacancies.
The diffusion of oxygen in a ceria electrolyte is governed by the vacancy trapping effect of trivalent dopants.</description><identifier>ISSN: 2050-7488</identifier><identifier>EISSN: 2050-7496</identifier><identifier>DOI: 10.1039/d1ta00926e</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Cations ; Cerium oxides ; Computer applications ; Coordination numbers ; Diffusion ; Diffusion barriers ; Distribution functions ; Dopants ; Elastic analysis ; Energy ; Energy distribution ; First principles ; Gadolinium ; Ion transport ; Lattice parameters ; Lattice vacancies ; Molecular dynamics ; Oxygen ; Oxygen ions ; Radial distribution ; Trapping</subject><ispartof>Journal of materials chemistry. A, Materials for energy and sustainability, 2021-06, Vol.9 (24), p.13883-13889</ispartof><rights>Copyright Royal Society of Chemistry 2021</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c322t-9d6854410f8acb39b093b268730c814ff6ab19f7549c7aa39b5346011b305dd73</citedby><cites>FETCH-LOGICAL-c322t-9d6854410f8acb39b093b268730c814ff6ab19f7549c7aa39b5346011b305dd73</cites><orcidid>0000-0003-4481-6258 ; 0000-0003-1814-5104</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids></links><search><creatorcontrib>Kilic, Mehmet Emin</creatorcontrib><creatorcontrib>Lee, Jong-Ho</creatorcontrib><creatorcontrib>Lee, Kwang-Ryeol</creatorcontrib><title>Oxygen ion transport in doped ceria: effect of vacancy trapping</title><title>Journal of materials chemistry. A, Materials for energy and sustainability</title><description>Trivalent dopants in the CeO
2
lattice generate oxygen vacancies in the lattice, which is vital to oxygen diffusion. However, the dopants also have two detrimental effects on the oxygen vacancy migration: trapping the oxygen vacancies in the dopant and blocking the vacancy migration by increasing the energy barrier for the vacancy transport. We studied the diffusion of oxygen in Gd doped CeO
2
with La or Y co-dopants by using molecular dynamics (MD) simulation and compared them with the vacancy trapping and blocking behavior by the dopants. The trapping was characterized by the coordination number (CN) of cations statistically analyzed on a large scale. The blocking caused by the dopants was investigated by first principles nudged elastic band analysis. We found that the oxygen diffusion measured by the mean square displacement of oxygen in doped CeO
2
is enhanced when the trapping of oxygen vacancies is reduced by the co-doping. In contrast, the change in the energy barrier against oxygen migration in the co-doped lattice is not consistent with the diffusion behavior. This result evidently shows that the oxygen ion transport is governed by the trapping of oxygen vacancies.
The diffusion of oxygen in a ceria electrolyte is governed by the vacancy trapping effect of trivalent dopants.</description><subject>Cations</subject><subject>Cerium oxides</subject><subject>Computer applications</subject><subject>Coordination numbers</subject><subject>Diffusion</subject><subject>Diffusion barriers</subject><subject>Distribution functions</subject><subject>Dopants</subject><subject>Elastic analysis</subject><subject>Energy</subject><subject>Energy distribution</subject><subject>First principles</subject><subject>Gadolinium</subject><subject>Ion transport</subject><subject>Lattice parameters</subject><subject>Lattice vacancies</subject><subject>Molecular dynamics</subject><subject>Oxygen</subject><subject>Oxygen ions</subject><subject>Radial distribution</subject><subject>Trapping</subject><issn>2050-7488</issn><issn>2050-7496</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNpF0M9LwzAUB_AgCo65i3ch4E2ovjRpmniRMecPGOwyzyVNk9GhSU0ysf-9nZX5Lu8dPnwffBG6JHBLgMq7hiQFIHNuTtAkhwKykkl-eryFOEezGHcwjADgUk7Qw_q73xqHW-9wCsrFzoeEW4cb35kGaxNadY-NtUYn7C3-Ulo53R9s17Vue4HOrHqPZva3p-jtablZvGSr9fPrYr7KNM3zlMmGi4IxAlYoXVNZg6R1zkVJQQvCrOWqJtKWBZO6VGoABWUcCKkpFE1T0im6HnO74D_3JqZq5_fBDS-rvGBUckYFHdTNqHTwMQZjqy60Hyr0FYHq0FH1SDbz346WA74acYj66P47pD8I3GEe</recordid><startdate>20210628</startdate><enddate>20210628</enddate><creator>Kilic, Mehmet Emin</creator><creator>Lee, Jong-Ho</creator><creator>Lee, Kwang-Ryeol</creator><general>Royal Society of Chemistry</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SP</scope><scope>7SR</scope><scope>7ST</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>C1K</scope><scope>JG9</scope><scope>L7M</scope><scope>SOI</scope><orcidid>https://orcid.org/0000-0003-4481-6258</orcidid><orcidid>https://orcid.org/0000-0003-1814-5104</orcidid></search><sort><creationdate>20210628</creationdate><title>Oxygen ion transport in doped ceria: effect of vacancy trapping</title><author>Kilic, Mehmet Emin ; Lee, Jong-Ho ; Lee, Kwang-Ryeol</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c322t-9d6854410f8acb39b093b268730c814ff6ab19f7549c7aa39b5346011b305dd73</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Cations</topic><topic>Cerium oxides</topic><topic>Computer applications</topic><topic>Coordination numbers</topic><topic>Diffusion</topic><topic>Diffusion barriers</topic><topic>Distribution functions</topic><topic>Dopants</topic><topic>Elastic analysis</topic><topic>Energy</topic><topic>Energy distribution</topic><topic>First principles</topic><topic>Gadolinium</topic><topic>Ion transport</topic><topic>Lattice parameters</topic><topic>Lattice vacancies</topic><topic>Molecular dynamics</topic><topic>Oxygen</topic><topic>Oxygen ions</topic><topic>Radial distribution</topic><topic>Trapping</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kilic, Mehmet Emin</creatorcontrib><creatorcontrib>Lee, Jong-Ho</creatorcontrib><creatorcontrib>Lee, Kwang-Ryeol</creatorcontrib><collection>CrossRef</collection><collection>Electronics & Communications Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Environment Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Environment Abstracts</collection><jtitle>Journal of materials chemistry. A, Materials for energy and sustainability</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kilic, Mehmet Emin</au><au>Lee, Jong-Ho</au><au>Lee, Kwang-Ryeol</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Oxygen ion transport in doped ceria: effect of vacancy trapping</atitle><jtitle>Journal of materials chemistry. A, Materials for energy and sustainability</jtitle><date>2021-06-28</date><risdate>2021</risdate><volume>9</volume><issue>24</issue><spage>13883</spage><epage>13889</epage><pages>13883-13889</pages><issn>2050-7488</issn><eissn>2050-7496</eissn><abstract>Trivalent dopants in the CeO
2
lattice generate oxygen vacancies in the lattice, which is vital to oxygen diffusion. However, the dopants also have two detrimental effects on the oxygen vacancy migration: trapping the oxygen vacancies in the dopant and blocking the vacancy migration by increasing the energy barrier for the vacancy transport. We studied the diffusion of oxygen in Gd doped CeO
2
with La or Y co-dopants by using molecular dynamics (MD) simulation and compared them with the vacancy trapping and blocking behavior by the dopants. The trapping was characterized by the coordination number (CN) of cations statistically analyzed on a large scale. The blocking caused by the dopants was investigated by first principles nudged elastic band analysis. We found that the oxygen diffusion measured by the mean square displacement of oxygen in doped CeO
2
is enhanced when the trapping of oxygen vacancies is reduced by the co-doping. In contrast, the change in the energy barrier against oxygen migration in the co-doped lattice is not consistent with the diffusion behavior. This result evidently shows that the oxygen ion transport is governed by the trapping of oxygen vacancies.
The diffusion of oxygen in a ceria electrolyte is governed by the vacancy trapping effect of trivalent dopants.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><doi>10.1039/d1ta00926e</doi><tpages>7</tpages><orcidid>https://orcid.org/0000-0003-4481-6258</orcidid><orcidid>https://orcid.org/0000-0003-1814-5104</orcidid></addata></record> |
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| identifier | ISSN: 2050-7488 |
| ispartof | Journal of materials chemistry. A, Materials for energy and sustainability, 2021-06, Vol.9 (24), p.13883-13889 |
| issn | 2050-7488 2050-7496 |
| language | eng |
| recordid | cdi_crossref_primary_10_1039_D1TA00926E |
| source | Royal Society Of Chemistry Journals 2008- |
| subjects | Cations Cerium oxides Computer applications Coordination numbers Diffusion Diffusion barriers Distribution functions Dopants Elastic analysis Energy Energy distribution First principles Gadolinium Ion transport Lattice parameters Lattice vacancies Molecular dynamics Oxygen Oxygen ions Radial distribution Trapping |
| title | Oxygen ion transport in doped ceria: effect of vacancy trapping |
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