Evolution the properties of C3N monolayer as anodes for lithium-ion batteries with density functional theory
In this research, a two-dimensional (2D) substance C 3 N is prophesied as a noteworthy anode for lithium-ion batteries (LIBs) via first-principles computational methods. Our investigation has shown that the adsorption of lithium ions at various sites on the surface of the C 3 N monolayer preserves i...
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| Veröffentlicht in: | Structural chemistry 2021-12, Vol.32 (6), p.2251-2257 |
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| container_title | Structural chemistry |
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| creator | Li, Huaguang An, Feifei Ebrahimiasl, Saeideh |
| description | In this research, a two-dimensional (2D) substance C
3
N is prophesied as a noteworthy anode for lithium-ion batteries (LIBs) via first-principles computational methods. Our investigation has shown that the adsorption of lithium ions at various sites on the surface of the C
3
N monolayer preserves its metallic properties. The C
3
N monolayer then displays negative values of adsorption energy for the lithium-ion. Based on the calculations results, the maximum capacity of C
3
N monolayer for the lithium-ion battery is 579.88 mAh g
−1
, and this value is higher than other 2D materials. The barrier energy for the migration of the active ion Li-ion is about 0.0521 eV. This shows rapid diffusion on the surface of the C
3
N monolayer, thus demonstrating its high ability for rapid charge/discharge processes. Eventually, we show that the C
3
N monolayer possesses a mean open-circuit voltage (OCV) for lithium-ion which is about 0.64 V. Based on these OCV values, the C
3
N monolayer can be used as desirable 2D materials anode for efficient LIBs. |
| doi_str_mv | 10.1007/s11224-021-01799-7 |
| format | Article |
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3
N is prophesied as a noteworthy anode for lithium-ion batteries (LIBs) via first-principles computational methods. Our investigation has shown that the adsorption of lithium ions at various sites on the surface of the C
3
N monolayer preserves its metallic properties. The C
3
N monolayer then displays negative values of adsorption energy for the lithium-ion. Based on the calculations results, the maximum capacity of C
3
N monolayer for the lithium-ion battery is 579.88 mAh g
−1
, and this value is higher than other 2D materials. The barrier energy for the migration of the active ion Li-ion is about 0.0521 eV. This shows rapid diffusion on the surface of the C
3
N monolayer, thus demonstrating its high ability for rapid charge/discharge processes. Eventually, we show that the C
3
N monolayer possesses a mean open-circuit voltage (OCV) for lithium-ion which is about 0.64 V. Based on these OCV values, the C
3
N monolayer can be used as desirable 2D materials anode for efficient LIBs.</description><identifier>ISSN: 1040-0400</identifier><identifier>EISSN: 1572-9001</identifier><identifier>DOI: 10.1007/s11224-021-01799-7</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Adsorption ; Anodes ; Chemistry ; Chemistry and Materials Science ; Computer Applications in Chemistry ; Density functional theory ; First principles ; Lithium ; Lithium-ion batteries ; Monolayers ; Open circuit voltage ; Original Research ; Physical Chemistry ; Rechargeable batteries ; Surface chemistry ; Theoretical and Computational Chemistry ; Two dimensional materials</subject><ispartof>Structural chemistry, 2021-12, Vol.32 (6), p.2251-2257</ispartof><rights>The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2021</rights><rights>The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2021.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c319t-abb09496e9862531057be89f0298d58f78f99446f6f5b7b12c4f5b8b20650c253</citedby><cites>FETCH-LOGICAL-c319t-abb09496e9862531057be89f0298d58f78f99446f6f5b7b12c4f5b8b20650c253</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s11224-021-01799-7$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11224-021-01799-7$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27922,27923,41486,42555,51317</link.rule.ids></links><search><creatorcontrib>Li, Huaguang</creatorcontrib><creatorcontrib>An, Feifei</creatorcontrib><creatorcontrib>Ebrahimiasl, Saeideh</creatorcontrib><title>Evolution the properties of C3N monolayer as anodes for lithium-ion batteries with density functional theory</title><title>Structural chemistry</title><addtitle>Struct Chem</addtitle><description>In this research, a two-dimensional (2D) substance C
3
N is prophesied as a noteworthy anode for lithium-ion batteries (LIBs) via first-principles computational methods. Our investigation has shown that the adsorption of lithium ions at various sites on the surface of the C
3
N monolayer preserves its metallic properties. The C
3
N monolayer then displays negative values of adsorption energy for the lithium-ion. Based on the calculations results, the maximum capacity of C
3
N monolayer for the lithium-ion battery is 579.88 mAh g
−1
, and this value is higher than other 2D materials. The barrier energy for the migration of the active ion Li-ion is about 0.0521 eV. This shows rapid diffusion on the surface of the C
3
N monolayer, thus demonstrating its high ability for rapid charge/discharge processes. Eventually, we show that the C
3
N monolayer possesses a mean open-circuit voltage (OCV) for lithium-ion which is about 0.64 V. Based on these OCV values, the C
3
N monolayer can be used as desirable 2D materials anode for efficient LIBs.</description><subject>Adsorption</subject><subject>Anodes</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Applications in Chemistry</subject><subject>Density functional theory</subject><subject>First principles</subject><subject>Lithium</subject><subject>Lithium-ion batteries</subject><subject>Monolayers</subject><subject>Open circuit voltage</subject><subject>Original Research</subject><subject>Physical Chemistry</subject><subject>Rechargeable batteries</subject><subject>Surface chemistry</subject><subject>Theoretical and Computational Chemistry</subject><subject>Two dimensional materials</subject><issn>1040-0400</issn><issn>1572-9001</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNp9kE9PxCAQxYnRxHX1C3gi8YwOFEo5ms36JzF60TOhXXC76ZYVqKbfXmpNvHkgTGbe72XmIXRJ4ZoCyJtIKWOcAKMEqFSKyCO0oEIyogDoca6BA8kPTtFZjLvcpGUhFqhbf_puSK3vcdpafAj-YENqbcTe4VXxjPe-950ZbcAmYtP7TR45H3DXpm077MlE1iYlGyboK3fxxvaxTSN2Q99MzqabvH0Yz9GJM120F7__Er3drV9XD-Tp5f5xdftEmoKqRExdg-KqtKoqmSgoCFnbSjlgqtqIysnKKcV56UonallT1vBcVDWDUkCTiSW6mn3zOR-DjUnv_BDyHlEzUQnFS6pkVrFZ1QQfY7BOH0K7N2HUFPSUqp5T1TlV_ZOqnqBihmIW9-82_Fn_Q30DPMl7BQ</recordid><startdate>20211201</startdate><enddate>20211201</enddate><creator>Li, Huaguang</creator><creator>An, Feifei</creator><creator>Ebrahimiasl, Saeideh</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20211201</creationdate><title>Evolution the properties of C3N monolayer as anodes for lithium-ion batteries with density functional theory</title><author>Li, Huaguang ; An, Feifei ; Ebrahimiasl, Saeideh</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c319t-abb09496e9862531057be89f0298d58f78f99446f6f5b7b12c4f5b8b20650c253</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Adsorption</topic><topic>Anodes</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Applications in Chemistry</topic><topic>Density functional theory</topic><topic>First principles</topic><topic>Lithium</topic><topic>Lithium-ion batteries</topic><topic>Monolayers</topic><topic>Open circuit voltage</topic><topic>Original Research</topic><topic>Physical Chemistry</topic><topic>Rechargeable batteries</topic><topic>Surface chemistry</topic><topic>Theoretical and Computational Chemistry</topic><topic>Two dimensional materials</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Li, Huaguang</creatorcontrib><creatorcontrib>An, Feifei</creatorcontrib><creatorcontrib>Ebrahimiasl, Saeideh</creatorcontrib><collection>CrossRef</collection><jtitle>Structural chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Li, Huaguang</au><au>An, Feifei</au><au>Ebrahimiasl, Saeideh</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Evolution the properties of C3N monolayer as anodes for lithium-ion batteries with density functional theory</atitle><jtitle>Structural chemistry</jtitle><stitle>Struct Chem</stitle><date>2021-12-01</date><risdate>2021</risdate><volume>32</volume><issue>6</issue><spage>2251</spage><epage>2257</epage><pages>2251-2257</pages><issn>1040-0400</issn><eissn>1572-9001</eissn><abstract>In this research, a two-dimensional (2D) substance C
3
N is prophesied as a noteworthy anode for lithium-ion batteries (LIBs) via first-principles computational methods. Our investigation has shown that the adsorption of lithium ions at various sites on the surface of the C
3
N monolayer preserves its metallic properties. The C
3
N monolayer then displays negative values of adsorption energy for the lithium-ion. Based on the calculations results, the maximum capacity of C
3
N monolayer for the lithium-ion battery is 579.88 mAh g
−1
, and this value is higher than other 2D materials. The barrier energy for the migration of the active ion Li-ion is about 0.0521 eV. This shows rapid diffusion on the surface of the C
3
N monolayer, thus demonstrating its high ability for rapid charge/discharge processes. Eventually, we show that the C
3
N monolayer possesses a mean open-circuit voltage (OCV) for lithium-ion which is about 0.64 V. Based on these OCV values, the C
3
N monolayer can be used as desirable 2D materials anode for efficient LIBs.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s11224-021-01799-7</doi><tpages>7</tpages></addata></record> |
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| language | eng |
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| subjects | Adsorption Anodes Chemistry Chemistry and Materials Science Computer Applications in Chemistry Density functional theory First principles Lithium Lithium-ion batteries Monolayers Open circuit voltage Original Research Physical Chemistry Rechargeable batteries Surface chemistry Theoretical and Computational Chemistry Two dimensional materials |
| title | Evolution the properties of C3N monolayer as anodes for lithium-ion batteries with density functional theory |
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