Effect of vanadium substitution in LixFeF3 by first-principles calculations
We calculate the stable atomic and electronic states of vanadium-substituted trirutile-type LixFeF3 (LixFe1−yVyF3) and discuss the effect of V substitution in LixFe1−yVyF3 based on the relative energy, Bader charge, and density of states. We find that the x = 0.50 configurations are the most stable...
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| Veröffentlicht in: | AIP advances 2021-02, Vol.11 (2), p.025218-025218-6 |
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| container_end_page | 025218-6 |
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| creator | Mori, Masahiro Tanaka, Shingo Shikano, Masahiro Sakaebe, Hikari |
| description | We calculate the stable atomic and electronic states of vanadium-substituted trirutile-type LixFeF3 (LixFe1−yVyF3) and discuss the effect of V substitution in LixFe1−yVyF3 based on the relative energy, Bader charge, and density of states. We find that the x = 0.50 configurations are the most stable for all y values studied here. In the cases where Fe and V coexist, we found that the compositions where Li insertions (x) were the same as the Fe substitutions (1 − y) were energetically stable. Our results suggest that Fe (or V) in LixFe1−yVyF3 preferentially decreases (or increases) its formal valence state with Li insertion (or extraction). This result will lead to the elucidation of the mechanism for the smooth transition from Li insertion to conversion reaction to solve the critical problem of FeF3 positive electrode material. |
| doi_str_mv | 10.1063/5.0032094 |
| format | Article |
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We find that the x = 0.50 configurations are the most stable for all y values studied here. In the cases where Fe and V coexist, we found that the compositions where Li insertions (x) were the same as the Fe substitutions (1 − y) were energetically stable. Our results suggest that Fe (or V) in LixFe1−yVyF3 preferentially decreases (or increases) its formal valence state with Li insertion (or extraction). This result will lead to the elucidation of the mechanism for the smooth transition from Li insertion to conversion reaction to solve the critical problem of FeF3 positive electrode material.</description><identifier>ISSN: 2158-3226</identifier><identifier>EISSN: 2158-3226</identifier><identifier>DOI: 10.1063/5.0032094</identifier><identifier>CODEN: AAIDBI</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Charge density ; Electrode materials ; Electron states ; First principles ; Insertion ; Mathematical analysis ; Substitution reactions ; Valence ; Vanadium</subject><ispartof>AIP advances, 2021-02, Vol.11 (2), p.025218-025218-6</ispartof><rights>Author(s)</rights><rights>2021 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><orcidid>0000-0002-8710-9759 ; 0000-0002-2520-1621 ; 0000-0002-5381-2470 ; 0000-0001-9124-8623</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,860,2096,27901,27902</link.rule.ids></links><search><creatorcontrib>Mori, Masahiro</creatorcontrib><creatorcontrib>Tanaka, Shingo</creatorcontrib><creatorcontrib>Shikano, Masahiro</creatorcontrib><creatorcontrib>Sakaebe, Hikari</creatorcontrib><title>Effect of vanadium substitution in LixFeF3 by first-principles calculations</title><title>AIP advances</title><description>We calculate the stable atomic and electronic states of vanadium-substituted trirutile-type LixFeF3 (LixFe1−yVyF3) and discuss the effect of V substitution in LixFe1−yVyF3 based on the relative energy, Bader charge, and density of states. We find that the x = 0.50 configurations are the most stable for all y values studied here. In the cases where Fe and V coexist, we found that the compositions where Li insertions (x) were the same as the Fe substitutions (1 − y) were energetically stable. Our results suggest that Fe (or V) in LixFe1−yVyF3 preferentially decreases (or increases) its formal valence state with Li insertion (or extraction). This result will lead to the elucidation of the mechanism for the smooth transition from Li insertion to conversion reaction to solve the critical problem of FeF3 positive electrode material.</description><subject>Charge density</subject><subject>Electrode materials</subject><subject>Electron states</subject><subject>First principles</subject><subject>Insertion</subject><subject>Mathematical analysis</subject><subject>Substitution reactions</subject><subject>Valence</subject><subject>Vanadium</subject><issn>2158-3226</issn><issn>2158-3226</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><sourceid>DOA</sourceid><recordid>eNp9kEtLAzEUhQdRsNQu_AcBd8LUvCaTLKW0Wiy46T7kKSnTmZpkiv33Th-oK-_mXi4f55x7i-IewSmCjDxVUwgJhoJeFSOMKl4SjNn1n_m2mKS0gUNRgSCno-Jt7r0zGXQe7FWrbOi3IPU65ZD7HLoWhBaswtfCLQjQB-BDTLncxdCasGtcAkY1pm_UEU13xY1XTXKTSx8X68V8PXstV-8vy9nzqrSY01zqwdgKhVFdWVzVFHHBKEaKeoWVV9YpYUitCcOCDYAT3JhaQMx0XVWakHGxPMvaTm3kkGWr4kF2KsjToosfUsUcTOMkoZXlAnPhNaXYDwNlUGPE-FDIHbUezlq72H32LmW56frYDuklppwxKDCCA_V4ppIJ-XTrjy2C8vh6WcnL6_-D9138BeXOevIN1h2BpA</recordid><startdate>20210201</startdate><enddate>20210201</enddate><creator>Mori, Masahiro</creator><creator>Tanaka, Shingo</creator><creator>Shikano, Masahiro</creator><creator>Sakaebe, Hikari</creator><general>American Institute of Physics</general><general>AIP Publishing LLC</general><scope>AJDQP</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>DOA</scope><orcidid>https://orcid.org/0000-0002-8710-9759</orcidid><orcidid>https://orcid.org/0000-0002-2520-1621</orcidid><orcidid>https://orcid.org/0000-0002-5381-2470</orcidid><orcidid>https://orcid.org/0000-0001-9124-8623</orcidid></search><sort><creationdate>20210201</creationdate><title>Effect of vanadium substitution in LixFeF3 by first-principles calculations</title><author>Mori, Masahiro ; Tanaka, Shingo ; Shikano, Masahiro ; Sakaebe, Hikari</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-d284t-b084d9a2175d25741896421a4fa2afadea9c37b36296d25e98cc79026b755b33</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Charge density</topic><topic>Electrode materials</topic><topic>Electron states</topic><topic>First principles</topic><topic>Insertion</topic><topic>Mathematical analysis</topic><topic>Substitution reactions</topic><topic>Valence</topic><topic>Vanadium</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Mori, Masahiro</creatorcontrib><creatorcontrib>Tanaka, Shingo</creatorcontrib><creatorcontrib>Shikano, Masahiro</creatorcontrib><creatorcontrib>Sakaebe, Hikari</creatorcontrib><collection>AIP Open Access Journals</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>DOAJ Directory of Open Access Journals</collection><jtitle>AIP advances</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Mori, Masahiro</au><au>Tanaka, Shingo</au><au>Shikano, Masahiro</au><au>Sakaebe, Hikari</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Effect of vanadium substitution in LixFeF3 by first-principles calculations</atitle><jtitle>AIP advances</jtitle><date>2021-02-01</date><risdate>2021</risdate><volume>11</volume><issue>2</issue><spage>025218</spage><epage>025218-6</epage><pages>025218-025218-6</pages><issn>2158-3226</issn><eissn>2158-3226</eissn><coden>AAIDBI</coden><abstract>We calculate the stable atomic and electronic states of vanadium-substituted trirutile-type LixFeF3 (LixFe1−yVyF3) and discuss the effect of V substitution in LixFe1−yVyF3 based on the relative energy, Bader charge, and density of states. We find that the x = 0.50 configurations are the most stable for all y values studied here. In the cases where Fe and V coexist, we found that the compositions where Li insertions (x) were the same as the Fe substitutions (1 − y) were energetically stable. Our results suggest that Fe (or V) in LixFe1−yVyF3 preferentially decreases (or increases) its formal valence state with Li insertion (or extraction). This result will lead to the elucidation of the mechanism for the smooth transition from Li insertion to conversion reaction to solve the critical problem of FeF3 positive electrode material.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/5.0032094</doi><tpages>6</tpages><orcidid>https://orcid.org/0000-0002-8710-9759</orcidid><orcidid>https://orcid.org/0000-0002-2520-1621</orcidid><orcidid>https://orcid.org/0000-0002-5381-2470</orcidid><orcidid>https://orcid.org/0000-0001-9124-8623</orcidid><oa>free_for_read</oa></addata></record> |
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| source | DOAJ Directory of Open Access Journals; Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals; Alma/SFX Local Collection; Free Full-Text Journals in Chemistry |
| subjects | Charge density Electrode materials Electron states First principles Insertion Mathematical analysis Substitution reactions Valence Vanadium |
| title | Effect of vanadium substitution in LixFeF3 by first-principles calculations |
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