Graphdiyne: A promising anode material for lithium ion batteries with high capacity and rate capability
We have carried out first-principles calculations to explore the energetics and dynamics of Li in graphdiyne monolayers. The porous structure of graphdiyne enables both in-plane and out-plane diffusion of Li ions with moderate barriers, 0.35–0.52 eV. A unique Li occupation pattern named as a triangu...
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| Veröffentlicht in: | Journal of applied physics 2013-01, Vol.113 (4) |
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| container_title | Journal of applied physics |
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| creator | Zhang, Hongyu Xia, Yueyuan Bu, Hongxia Wang, Xiaopeng Zhang, Meng Luo, Youhua Zhao, Mingwen |
| description | We have carried out first-principles calculations to explore the energetics and dynamics of Li in graphdiyne monolayers. The porous structure of graphdiyne enables both in-plane and out-plane diffusion of Li ions with moderate barriers, 0.35–0.52 eV. A unique Li occupation pattern named as a triangular pattern is identified, with Li atoms occupying three symmetric sites in the triangular-like pores. Based on this occupation pattern, the Li storage capacity of single-layer graphdiyne can be as high as LiC3, which is twice the capacity of commonly used graphite (LiC6). With high Li mobility and high storage capacity, this experimentally available porous carbon material is expected to find applications in efficient lithium storage. |
| doi_str_mv | 10.1063/1.4789635 |
| format | Article |
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The porous structure of graphdiyne enables both in-plane and out-plane diffusion of Li ions with moderate barriers, 0.35–0.52 eV. A unique Li occupation pattern named as a triangular pattern is identified, with Li atoms occupying three symmetric sites in the triangular-like pores. Based on this occupation pattern, the Li storage capacity of single-layer graphdiyne can be as high as LiC3, which is twice the capacity of commonly used graphite (LiC6). With high Li mobility and high storage capacity, this experimentally available porous carbon material is expected to find applications in efficient lithium storage.</description><identifier>ISSN: 0021-8979</identifier><identifier>EISSN: 1089-7550</identifier><identifier>DOI: 10.1063/1.4789635</identifier><language>eng</language><subject>Carbon ; Diffusion barriers ; Graphite ; Lithium-ion batteries ; Mathematical analysis ; Occupation ; Porosity ; Storage capacity</subject><ispartof>Journal of applied physics, 2013-01, Vol.113 (4)</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c262t-3497ba5b9d7803de4eda1a6f9c0794f99e84faba9b54621d51192da3d6b6254e3</citedby><cites>FETCH-LOGICAL-c262t-3497ba5b9d7803de4eda1a6f9c0794f99e84faba9b54621d51192da3d6b6254e3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,781,785,27926,27927</link.rule.ids></links><search><creatorcontrib>Zhang, Hongyu</creatorcontrib><creatorcontrib>Xia, Yueyuan</creatorcontrib><creatorcontrib>Bu, Hongxia</creatorcontrib><creatorcontrib>Wang, Xiaopeng</creatorcontrib><creatorcontrib>Zhang, Meng</creatorcontrib><creatorcontrib>Luo, Youhua</creatorcontrib><creatorcontrib>Zhao, Mingwen</creatorcontrib><title>Graphdiyne: A promising anode material for lithium ion batteries with high capacity and rate capability</title><title>Journal of applied physics</title><description>We have carried out first-principles calculations to explore the energetics and dynamics of Li in graphdiyne monolayers. The porous structure of graphdiyne enables both in-plane and out-plane diffusion of Li ions with moderate barriers, 0.35–0.52 eV. A unique Li occupation pattern named as a triangular pattern is identified, with Li atoms occupying three symmetric sites in the triangular-like pores. Based on this occupation pattern, the Li storage capacity of single-layer graphdiyne can be as high as LiC3, which is twice the capacity of commonly used graphite (LiC6). With high Li mobility and high storage capacity, this experimentally available porous carbon material is expected to find applications in efficient lithium storage.</description><subject>Carbon</subject><subject>Diffusion barriers</subject><subject>Graphite</subject><subject>Lithium-ion batteries</subject><subject>Mathematical analysis</subject><subject>Occupation</subject><subject>Porosity</subject><subject>Storage capacity</subject><issn>0021-8979</issn><issn>1089-7550</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><recordid>eNotkEtPwzAQhC0EEqVw4B_4CIcUvxNzqyooSJW4wNnaxE5jlBd2KpR_j0urPaw0O99KMwjdU7KiRPEnuhJ5oRWXF2hBSaGzXEpyiRaEMJoVOtfX6CbGb0IoLbheoP02wNhYP_fuGa_xGIbOR9_vMfSDdbiDyQUPLa6HgFs_Nf7QYT_0uITpeHER_yYVN37f4ApGqPw0J9bikMh_pfSJm2_RVQ1tdHfnvURfry-fm7ds97F936x3WcUUmzIudF6CLLXNC8KtE84CBVXriuRa1Fq7QtRQgi6lUIxaSalmFrhVpWJSOL5ED6e_KcnPwcXJpDyVa1vo3XCIhnJ2HMJ4sj6erFUYYgyuNmPwHYTZUGKOZRpqzmXyP2BMZ34</recordid><startdate>20130128</startdate><enddate>20130128</enddate><creator>Zhang, Hongyu</creator><creator>Xia, Yueyuan</creator><creator>Bu, Hongxia</creator><creator>Wang, Xiaopeng</creator><creator>Zhang, Meng</creator><creator>Luo, Youhua</creator><creator>Zhao, Mingwen</creator><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope></search><sort><creationdate>20130128</creationdate><title>Graphdiyne: A promising anode material for lithium ion batteries with high capacity and rate capability</title><author>Zhang, Hongyu ; Xia, Yueyuan ; Bu, Hongxia ; Wang, Xiaopeng ; Zhang, Meng ; Luo, Youhua ; Zhao, Mingwen</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c262t-3497ba5b9d7803de4eda1a6f9c0794f99e84faba9b54621d51192da3d6b6254e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2013</creationdate><topic>Carbon</topic><topic>Diffusion barriers</topic><topic>Graphite</topic><topic>Lithium-ion batteries</topic><topic>Mathematical analysis</topic><topic>Occupation</topic><topic>Porosity</topic><topic>Storage capacity</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zhang, Hongyu</creatorcontrib><creatorcontrib>Xia, Yueyuan</creatorcontrib><creatorcontrib>Bu, Hongxia</creatorcontrib><creatorcontrib>Wang, Xiaopeng</creatorcontrib><creatorcontrib>Zhang, Meng</creatorcontrib><creatorcontrib>Luo, Youhua</creatorcontrib><creatorcontrib>Zhao, Mingwen</creatorcontrib><collection>CrossRef</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of applied physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhang, Hongyu</au><au>Xia, Yueyuan</au><au>Bu, Hongxia</au><au>Wang, Xiaopeng</au><au>Zhang, Meng</au><au>Luo, Youhua</au><au>Zhao, Mingwen</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Graphdiyne: A promising anode material for lithium ion batteries with high capacity and rate capability</atitle><jtitle>Journal of applied physics</jtitle><date>2013-01-28</date><risdate>2013</risdate><volume>113</volume><issue>4</issue><issn>0021-8979</issn><eissn>1089-7550</eissn><abstract>We have carried out first-principles calculations to explore the energetics and dynamics of Li in graphdiyne monolayers. The porous structure of graphdiyne enables both in-plane and out-plane diffusion of Li ions with moderate barriers, 0.35–0.52 eV. A unique Li occupation pattern named as a triangular pattern is identified, with Li atoms occupying three symmetric sites in the triangular-like pores. Based on this occupation pattern, the Li storage capacity of single-layer graphdiyne can be as high as LiC3, which is twice the capacity of commonly used graphite (LiC6). With high Li mobility and high storage capacity, this experimentally available porous carbon material is expected to find applications in efficient lithium storage.</abstract><doi>10.1063/1.4789635</doi></addata></record> |
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| ispartof | Journal of applied physics, 2013-01, Vol.113 (4) |
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| language | eng |
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| source | AIP Journals Complete; AIP Digital Archive; Alma/SFX Local Collection |
| subjects | Carbon Diffusion barriers Graphite Lithium-ion batteries Mathematical analysis Occupation Porosity Storage capacity |
| title | Graphdiyne: A promising anode material for lithium ion batteries with high capacity and rate capability |
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