Dynamic instability of lithiated phosphorene
Li-ion batteries are widely used energy storage units. Although phosphorene delivers a high Li capacity, the transition capacity between the intercalation reaction and the conversion reaction is still not clear. We investigate the structural and electronic properties of Li intercalated phosphorene a...
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| Veröffentlicht in: | RSC advances 2020-09, Vol.1 (53), p.32259-32264 |
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| creator | Jia, Lingchun Yuan, Hongchun Chang, Yingli Gu, Mu Zhu, Jiajie |
| description | Li-ion batteries are widely used energy storage units. Although phosphorene delivers a high Li capacity, the transition capacity between the intercalation reaction and the conversion reaction is still not clear. We investigate the structural and electronic properties of Li intercalated phosphorene and graphene/phosphorene/graphene sandwiches by first-principles calculations. The competition to obtain charge from Li between C and P reduces charge depletion on the interlayer P-P bonds, improving stability. Importantly, the sandwiches show higher transition capacities than freestanding phosphorene, confirmed by
ab initio
molecular dynamics simulations. The trilayer structures show better structural reversibility than the monolayers.
Introduction of C improves transition capacity between intercalation and conversion reactions for multilayer phosphorene. |
| doi_str_mv | 10.1039/d0ra04885b |
| format | Article |
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ab initio
molecular dynamics simulations. The trilayer structures show better structural reversibility than the monolayers.
Introduction of C improves transition capacity between intercalation and conversion reactions for multilayer phosphorene.</description><identifier>ISSN: 2046-2069</identifier><identifier>EISSN: 2046-2069</identifier><identifier>DOI: 10.1039/d0ra04885b</identifier><identifier>PMID: 35518136</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Chemistry ; Depletion ; Dynamic stability ; Energy storage ; First principles ; Graphene ; Interlayers ; Lithium-ion batteries ; Molecular dynamics ; Phosphorene ; Rechargeable batteries ; Storage batteries ; Storage units ; Two dimensional materials</subject><ispartof>RSC advances, 2020-09, Vol.1 (53), p.32259-32264</ispartof><rights>This journal is © The Royal Society of Chemistry.</rights><rights>Copyright Royal Society of Chemistry 2020</rights><rights>This journal is © The Royal Society of Chemistry 2020 The Royal Society of Chemistry</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c454t-24b46c597a1b4430ebb0b942c7cecabe363e3f063d6b118fce91de4fe9dec8813</citedby><cites>FETCH-LOGICAL-c454t-24b46c597a1b4430ebb0b942c7cecabe363e3f063d6b118fce91de4fe9dec8813</cites><orcidid>0000-0003-3774-3484 ; 0000-0002-1930-7884 ; 0000-0003-3073-9191</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC9056505/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC9056505/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,727,780,784,864,885,27923,27924,53790,53792</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/35518136$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Jia, Lingchun</creatorcontrib><creatorcontrib>Yuan, Hongchun</creatorcontrib><creatorcontrib>Chang, Yingli</creatorcontrib><creatorcontrib>Gu, Mu</creatorcontrib><creatorcontrib>Zhu, Jiajie</creatorcontrib><title>Dynamic instability of lithiated phosphorene</title><title>RSC advances</title><addtitle>RSC Adv</addtitle><description>Li-ion batteries are widely used energy storage units. Although phosphorene delivers a high Li capacity, the transition capacity between the intercalation reaction and the conversion reaction is still not clear. We investigate the structural and electronic properties of Li intercalated phosphorene and graphene/phosphorene/graphene sandwiches by first-principles calculations. The competition to obtain charge from Li between C and P reduces charge depletion on the interlayer P-P bonds, improving stability. Importantly, the sandwiches show higher transition capacities than freestanding phosphorene, confirmed by
ab initio
molecular dynamics simulations. The trilayer structures show better structural reversibility than the monolayers.
Introduction of C improves transition capacity between intercalation and conversion reactions for multilayer phosphorene.</description><subject>Chemistry</subject><subject>Depletion</subject><subject>Dynamic stability</subject><subject>Energy storage</subject><subject>First principles</subject><subject>Graphene</subject><subject>Interlayers</subject><subject>Lithium-ion batteries</subject><subject>Molecular dynamics</subject><subject>Phosphorene</subject><subject>Rechargeable batteries</subject><subject>Storage batteries</subject><subject>Storage units</subject><subject>Two dimensional materials</subject><issn>2046-2069</issn><issn>2046-2069</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNp9kUtLAzEUhYMottRu3CsjbkSsJpNHZzZCbX1BQRBdhyRzx6bMoyZTof_e2NZaXRgIN3A-Tk5yEDok-JJgml5l2CnMkoTrHdSOMRO9GIt0d-vcQl3vpzgswUksyD5qUc5JQqhoo4vRolKlNZGtfKO0LWyziOo8CnNiVQNZNJvUPmwHFRygvVwVHrrr2UGvd7cvw4fe-On-cTgY9wzjrOnFTDNheNpXRDNGMWiNdcpi0zdglAYqKNAcC5oJTUiSG0hJBiyHNAOThFwddL3ync11CZmBqnGqkDNnS-UWslZW_lYqO5Fv9YdMMRcc82BwtjZw9fscfCNL6w0UhaqgnnsZC0FwQvjyrtM_6LSeuyo8T8aMpnEiSNIP1PmKMq723kG-CUOw_OpBjvDzYNnDTYCPt-Nv0O9fD8DRCnDebNSfIoN-8p8uZ1lOPwEjzZhP</recordid><startdate>20200901</startdate><enddate>20200901</enddate><creator>Jia, Lingchun</creator><creator>Yuan, Hongchun</creator><creator>Chang, Yingli</creator><creator>Gu, Mu</creator><creator>Zhu, Jiajie</creator><general>Royal Society of Chemistry</general><general>The Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>7X8</scope><scope>5PM</scope><orcidid>https://orcid.org/0000-0003-3774-3484</orcidid><orcidid>https://orcid.org/0000-0002-1930-7884</orcidid><orcidid>https://orcid.org/0000-0003-3073-9191</orcidid></search><sort><creationdate>20200901</creationdate><title>Dynamic instability of lithiated phosphorene</title><author>Jia, Lingchun ; Yuan, Hongchun ; Chang, Yingli ; Gu, Mu ; Zhu, Jiajie</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c454t-24b46c597a1b4430ebb0b942c7cecabe363e3f063d6b118fce91de4fe9dec8813</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Chemistry</topic><topic>Depletion</topic><topic>Dynamic stability</topic><topic>Energy storage</topic><topic>First principles</topic><topic>Graphene</topic><topic>Interlayers</topic><topic>Lithium-ion batteries</topic><topic>Molecular dynamics</topic><topic>Phosphorene</topic><topic>Rechargeable batteries</topic><topic>Storage batteries</topic><topic>Storage units</topic><topic>Two dimensional materials</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Jia, Lingchun</creatorcontrib><creatorcontrib>Yuan, Hongchun</creatorcontrib><creatorcontrib>Chang, Yingli</creatorcontrib><creatorcontrib>Gu, Mu</creatorcontrib><creatorcontrib>Zhu, Jiajie</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>RSC advances</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Jia, Lingchun</au><au>Yuan, Hongchun</au><au>Chang, Yingli</au><au>Gu, Mu</au><au>Zhu, Jiajie</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Dynamic instability of lithiated phosphorene</atitle><jtitle>RSC advances</jtitle><addtitle>RSC Adv</addtitle><date>2020-09-01</date><risdate>2020</risdate><volume>1</volume><issue>53</issue><spage>32259</spage><epage>32264</epage><pages>32259-32264</pages><issn>2046-2069</issn><eissn>2046-2069</eissn><abstract>Li-ion batteries are widely used energy storage units. Although phosphorene delivers a high Li capacity, the transition capacity between the intercalation reaction and the conversion reaction is still not clear. We investigate the structural and electronic properties of Li intercalated phosphorene and graphene/phosphorene/graphene sandwiches by first-principles calculations. The competition to obtain charge from Li between C and P reduces charge depletion on the interlayer P-P bonds, improving stability. Importantly, the sandwiches show higher transition capacities than freestanding phosphorene, confirmed by
ab initio
molecular dynamics simulations. The trilayer structures show better structural reversibility than the monolayers.
Introduction of C improves transition capacity between intercalation and conversion reactions for multilayer phosphorene.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>35518136</pmid><doi>10.1039/d0ra04885b</doi><tpages>6</tpages><orcidid>https://orcid.org/0000-0003-3774-3484</orcidid><orcidid>https://orcid.org/0000-0002-1930-7884</orcidid><orcidid>https://orcid.org/0000-0003-3073-9191</orcidid><oa>free_for_read</oa></addata></record> |
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| source | DOAJ Directory of Open Access Journals; PubMed Central Open Access; EZB-FREE-00999 freely available EZB journals; PubMed Central |
| subjects | Chemistry Depletion Dynamic stability Energy storage First principles Graphene Interlayers Lithium-ion batteries Molecular dynamics Phosphorene Rechargeable batteries Storage batteries Storage units Two dimensional materials |
| title | Dynamic instability of lithiated phosphorene |
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