Theoretical prediction by DFT and experimental observation of heterocation-doping effects on hydrogen adsorption and migration over the CeO 2 (111) surface
Hydrogen (H) atom adsorption and migration over the CeO -based materials surface are of great importance because of its wide applications to catalytic reactions and electrochemical devices. Therefore, comprehensive knowledge for controlling the H atom adsorption and migration over CeO -based materia...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2021-03, Vol.23 (8), p.4509-4516 |
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| creator | Murakami, Kota Mizutani, Yuta Sampei, Hiroshi Ishikawa, Atsushi Tanaka, Yuta Hayashi, Sasuga Doi, Sae Higo, Takuma Tsuneki, Hideaki Nakai, Hiromi Sekine, Yasushi |
| description | Hydrogen (H) atom adsorption and migration over the CeO
-based materials surface are of great importance because of its wide applications to catalytic reactions and electrochemical devices. Therefore, comprehensive knowledge for controlling the H atom adsorption and migration over CeO
-based materials is crucially important. For controlling H atom adsorption and migration, we investigated irreducible divalent, trivalent, and quadrivalent heterocation-doping effects on H atom adsorption and migration over the CeO
(111) surface using density functional theory (DFT) calculations. Results revealed that the electron-deficient lattice oxygen (O
) and the flexible CeO
matrix played key roles in strong adsorption of H atoms. Heterocations with smaller valence and smaller ionic radius induced the electron-deficient O
. In addition, smaller cation doping enhanced the CeO
matrix flexibility. Moreover, we confirmed the influence of H atom adsorption controlled by doping on surface proton migration (i.e. surface protonics) and catalytic reaction involving surface protonics (NH
synthesis in an electric field). Results confirmed clear correlation between H atom adsorption energy and surface protonics. |
| doi_str_mv | 10.1039/D0CP05752E |
| format | Article |
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-based materials surface are of great importance because of its wide applications to catalytic reactions and electrochemical devices. Therefore, comprehensive knowledge for controlling the H atom adsorption and migration over CeO
-based materials is crucially important. For controlling H atom adsorption and migration, we investigated irreducible divalent, trivalent, and quadrivalent heterocation-doping effects on H atom adsorption and migration over the CeO
(111) surface using density functional theory (DFT) calculations. Results revealed that the electron-deficient lattice oxygen (O
) and the flexible CeO
matrix played key roles in strong adsorption of H atoms. Heterocations with smaller valence and smaller ionic radius induced the electron-deficient O
. In addition, smaller cation doping enhanced the CeO
matrix flexibility. Moreover, we confirmed the influence of H atom adsorption controlled by doping on surface proton migration (i.e. surface protonics) and catalytic reaction involving surface protonics (NH
synthesis in an electric field). Results confirmed clear correlation between H atom adsorption energy and surface protonics.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/D0CP05752E</identifier><identifier>PMID: 33523062</identifier><language>eng</language><publisher>England</publisher><ispartof>Physical chemistry chemical physics : PCCP, 2021-03, Vol.23 (8), p.4509-4516</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c992-8d04daee5690f34a8456c5a0330a5e197e5a4a405204035cdf484d96920abd073</citedby><cites>FETCH-LOGICAL-c992-8d04daee5690f34a8456c5a0330a5e197e5a4a405204035cdf484d96920abd073</cites><orcidid>0000-0001-6908-831X ; 0000-0002-2742-0836 ; 0000-0001-6645-1961 ; 0000-0001-5646-2931</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,781,785,27929,27930</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/33523062$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Murakami, Kota</creatorcontrib><creatorcontrib>Mizutani, Yuta</creatorcontrib><creatorcontrib>Sampei, Hiroshi</creatorcontrib><creatorcontrib>Ishikawa, Atsushi</creatorcontrib><creatorcontrib>Tanaka, Yuta</creatorcontrib><creatorcontrib>Hayashi, Sasuga</creatorcontrib><creatorcontrib>Doi, Sae</creatorcontrib><creatorcontrib>Higo, Takuma</creatorcontrib><creatorcontrib>Tsuneki, Hideaki</creatorcontrib><creatorcontrib>Nakai, Hiromi</creatorcontrib><creatorcontrib>Sekine, Yasushi</creatorcontrib><title>Theoretical prediction by DFT and experimental observation of heterocation-doping effects on hydrogen adsorption and migration over the CeO 2 (111) surface</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>Hydrogen (H) atom adsorption and migration over the CeO
-based materials surface are of great importance because of its wide applications to catalytic reactions and electrochemical devices. Therefore, comprehensive knowledge for controlling the H atom adsorption and migration over CeO
-based materials is crucially important. For controlling H atom adsorption and migration, we investigated irreducible divalent, trivalent, and quadrivalent heterocation-doping effects on H atom adsorption and migration over the CeO
(111) surface using density functional theory (DFT) calculations. Results revealed that the electron-deficient lattice oxygen (O
) and the flexible CeO
matrix played key roles in strong adsorption of H atoms. Heterocations with smaller valence and smaller ionic radius induced the electron-deficient O
. In addition, smaller cation doping enhanced the CeO
matrix flexibility. Moreover, we confirmed the influence of H atom adsorption controlled by doping on surface proton migration (i.e. surface protonics) and catalytic reaction involving surface protonics (NH
synthesis in an electric field). Results confirmed clear correlation between H atom adsorption energy and surface protonics.</description><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNpFkMtOwzAQRS0EolDY8AHIS0AKjGM7aZYobQGpUllkHzn2pAlq48hOK_ot_Czpg7KaGencK80h5I7BMwOevIwh_QQZy3ByRq6YiHiQwEicn_Y4GpBr778AgEnGL8mAcxlyiMIr8pNVaB12tVZL2jo0te5q29BiS8fTjKrGUPxu0dUrbLoesYVHt1F7xpa0wg6d1fs7MLatmwXFskTdedoT1dY4u8CGKuOta_epXeWqXrhjxwYd7SqkKc5pSB8YY4_Ur12pNN6Qi1ItPd4e55Bk00mWvgez-dtH-joLdJKEwciAMApRRgmUXKiRkJGWCjgHJZElMUollAAZggAutSnFSJgkSkJQhYGYD8nToVY7673DMm_7d5Xb5gzyneD8X3AP3x_gdl2s0JzQP6P8F0kmdx4</recordid><startdate>20210304</startdate><enddate>20210304</enddate><creator>Murakami, Kota</creator><creator>Mizutani, Yuta</creator><creator>Sampei, Hiroshi</creator><creator>Ishikawa, Atsushi</creator><creator>Tanaka, Yuta</creator><creator>Hayashi, Sasuga</creator><creator>Doi, Sae</creator><creator>Higo, Takuma</creator><creator>Tsuneki, Hideaki</creator><creator>Nakai, Hiromi</creator><creator>Sekine, Yasushi</creator><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0001-6908-831X</orcidid><orcidid>https://orcid.org/0000-0002-2742-0836</orcidid><orcidid>https://orcid.org/0000-0001-6645-1961</orcidid><orcidid>https://orcid.org/0000-0001-5646-2931</orcidid></search><sort><creationdate>20210304</creationdate><title>Theoretical prediction by DFT and experimental observation of heterocation-doping effects on hydrogen adsorption and migration over the CeO 2 (111) surface</title><author>Murakami, Kota ; Mizutani, Yuta ; Sampei, Hiroshi ; Ishikawa, Atsushi ; Tanaka, Yuta ; Hayashi, Sasuga ; Doi, Sae ; Higo, Takuma ; Tsuneki, Hideaki ; Nakai, Hiromi ; Sekine, Yasushi</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c992-8d04daee5690f34a8456c5a0330a5e197e5a4a405204035cdf484d96920abd073</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Murakami, Kota</creatorcontrib><creatorcontrib>Mizutani, Yuta</creatorcontrib><creatorcontrib>Sampei, Hiroshi</creatorcontrib><creatorcontrib>Ishikawa, Atsushi</creatorcontrib><creatorcontrib>Tanaka, Yuta</creatorcontrib><creatorcontrib>Hayashi, Sasuga</creatorcontrib><creatorcontrib>Doi, Sae</creatorcontrib><creatorcontrib>Higo, Takuma</creatorcontrib><creatorcontrib>Tsuneki, Hideaki</creatorcontrib><creatorcontrib>Nakai, Hiromi</creatorcontrib><creatorcontrib>Sekine, Yasushi</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Murakami, Kota</au><au>Mizutani, Yuta</au><au>Sampei, Hiroshi</au><au>Ishikawa, Atsushi</au><au>Tanaka, Yuta</au><au>Hayashi, Sasuga</au><au>Doi, Sae</au><au>Higo, Takuma</au><au>Tsuneki, Hideaki</au><au>Nakai, Hiromi</au><au>Sekine, Yasushi</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical prediction by DFT and experimental observation of heterocation-doping effects on hydrogen adsorption and migration over the CeO 2 (111) surface</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2021-03-04</date><risdate>2021</risdate><volume>23</volume><issue>8</issue><spage>4509</spage><epage>4516</epage><pages>4509-4516</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>Hydrogen (H) atom adsorption and migration over the CeO
-based materials surface are of great importance because of its wide applications to catalytic reactions and electrochemical devices. Therefore, comprehensive knowledge for controlling the H atom adsorption and migration over CeO
-based materials is crucially important. For controlling H atom adsorption and migration, we investigated irreducible divalent, trivalent, and quadrivalent heterocation-doping effects on H atom adsorption and migration over the CeO
(111) surface using density functional theory (DFT) calculations. Results revealed that the electron-deficient lattice oxygen (O
) and the flexible CeO
matrix played key roles in strong adsorption of H atoms. Heterocations with smaller valence and smaller ionic radius induced the electron-deficient O
. In addition, smaller cation doping enhanced the CeO
matrix flexibility. Moreover, we confirmed the influence of H atom adsorption controlled by doping on surface proton migration (i.e. surface protonics) and catalytic reaction involving surface protonics (NH
synthesis in an electric field). Results confirmed clear correlation between H atom adsorption energy and surface protonics.</abstract><cop>England</cop><pmid>33523062</pmid><doi>10.1039/D0CP05752E</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0001-6908-831X</orcidid><orcidid>https://orcid.org/0000-0002-2742-0836</orcidid><orcidid>https://orcid.org/0000-0001-6645-1961</orcidid><orcidid>https://orcid.org/0000-0001-5646-2931</orcidid></addata></record> |
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| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| title | Theoretical prediction by DFT and experimental observation of heterocation-doping effects on hydrogen adsorption and migration over the CeO 2 (111) surface |
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