First-principles investigation on structural and electrochemical properties of NaCoO2 for rechargeable Na-ion batteries
Na x CoO 2 is a commonly used cathode material for sodium ion batteries because of its easy synthesis, high reversible capacity and good cyclability. The structural and electrochemical properties of Na x CoO 2 during sodium ion insertion/extraction process are studied based on first principles calcu...
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| Veröffentlicht in: | Journal of Central South University 2015-06, Vol.22 (6), p.2036-2042 |
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| creator | Su, Jing-cang Zhou, Guang Pei, Yong Yang, Zhen-hua Wang, Xian-you |
| description | Na
x
CoO
2
is a commonly used cathode material for sodium ion batteries because of its easy synthesis, high reversible capacity and good cyclability. The structural and electrochemical properties of Na
x
CoO
2
during sodium ion insertion/extraction process are studied based on first principles calculations. The calculation results of crystal structure parameters and average intercalation voltage are in good agreement with experiment data. Through calculation of the geometric structure and charge transfer in charging and discharging processes of Na
x
CoO
2
, it is found that the oxygen atom surrounding Co of the CoO
6
octahedral screens the coulomb potential produced by sodium vacancy in Na
x
CoO
2
, and the charge is removed from the entire Co-O layer instead of the Co atom adjacent to sodium vacancy when sodium ions are extracted from the NaCoO
2
lattice. Thus, during the insertion/extraction of sodium ion from NaCoO
2
, the CoO
6
octahedral structure undergoes small lattice distortion, which makes the local structure quite stable and is beneficial to the cycling stability of the material for the application of sodium ion batteries. |
| doi_str_mv | 10.1007/s11771-015-2726-0 |
| format | Article |
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x
CoO
2
is a commonly used cathode material for sodium ion batteries because of its easy synthesis, high reversible capacity and good cyclability. The structural and electrochemical properties of Na
x
CoO
2
during sodium ion insertion/extraction process are studied based on first principles calculations. The calculation results of crystal structure parameters and average intercalation voltage are in good agreement with experiment data. Through calculation of the geometric structure and charge transfer in charging and discharging processes of Na
x
CoO
2
, it is found that the oxygen atom surrounding Co of the CoO
6
octahedral screens the coulomb potential produced by sodium vacancy in Na
x
CoO
2
, and the charge is removed from the entire Co-O layer instead of the Co atom adjacent to sodium vacancy when sodium ions are extracted from the NaCoO
2
lattice. Thus, during the insertion/extraction of sodium ion from NaCoO
2
, the CoO
6
octahedral structure undergoes small lattice distortion, which makes the local structure quite stable and is beneficial to the cycling stability of the material for the application of sodium ion batteries.</description><identifier>ISSN: 2095-2899</identifier><identifier>EISSN: 2227-5223</identifier><identifier>DOI: 10.1007/s11771-015-2726-0</identifier><language>eng</language><publisher>Changsha: Central South University</publisher><subject>Engineering ; Metallic Materials</subject><ispartof>Journal of Central South University, 2015-06, Vol.22 (6), p.2036-2042</ispartof><rights>Central South University Press and Springer-Verlag Berlin Heidelberg 2015</rights><rights>Copyright © Wanfang Data Co. Ltd. All Rights Reserved.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c324t-8774cbd7b3462e7353d3a7974f7424d0ba0c57a6a9a8de674698c4fd89be98113</citedby><cites>FETCH-LOGICAL-c324t-8774cbd7b3462e7353d3a7974f7424d0ba0c57a6a9a8de674698c4fd89be98113</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://www.wanfangdata.com.cn/images/PeriodicalImages/zngydxxb-e/zngydxxb-e.jpg</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s11771-015-2726-0$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11771-015-2726-0$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Su, Jing-cang</creatorcontrib><creatorcontrib>Zhou, Guang</creatorcontrib><creatorcontrib>Pei, Yong</creatorcontrib><creatorcontrib>Yang, Zhen-hua</creatorcontrib><creatorcontrib>Wang, Xian-you</creatorcontrib><title>First-principles investigation on structural and electrochemical properties of NaCoO2 for rechargeable Na-ion batteries</title><title>Journal of Central South University</title><addtitle>J. Cent. South Univ</addtitle><description>Na
x
CoO
2
is a commonly used cathode material for sodium ion batteries because of its easy synthesis, high reversible capacity and good cyclability. The structural and electrochemical properties of Na
x
CoO
2
during sodium ion insertion/extraction process are studied based on first principles calculations. The calculation results of crystal structure parameters and average intercalation voltage are in good agreement with experiment data. Through calculation of the geometric structure and charge transfer in charging and discharging processes of Na
x
CoO
2
, it is found that the oxygen atom surrounding Co of the CoO
6
octahedral screens the coulomb potential produced by sodium vacancy in Na
x
CoO
2
, and the charge is removed from the entire Co-O layer instead of the Co atom adjacent to sodium vacancy when sodium ions are extracted from the NaCoO
2
lattice. Thus, during the insertion/extraction of sodium ion from NaCoO
2
, the CoO
6
octahedral structure undergoes small lattice distortion, which makes the local structure quite stable and is beneficial to the cycling stability of the material for the application of sodium ion batteries.</description><subject>Engineering</subject><subject>Metallic Materials</subject><issn>2095-2899</issn><issn>2227-5223</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><recordid>eNp1kF1LwzAUhosoOOZ-gHe9l2g-2qS5lOFUGO5Gr0OSnnaRrh1J5jZ_vSkVvBICJ5zzPufAk2W3BN8TjMVDIEQIgjApERWUI3yRzSilApWUssv0xzJNKimvs0UIzmBGKGdc8ll2XDkfItp711u37yDkrv-CEF2roxv6PL0Q_cHGg9ddrvs6hw5s9IPdws7Z1Nv7YQ8-uoQOTf6ml8OG5s3gcw92q30L2nSQ-mhcZ3SM4FP2JrtqdBdg8Vvn2cfq6X35gtab59fl4xpZRouIKiEKa2phWMEpCFaymmkhRdGIghY1NhrbUmiupa5q4KLgsrJFU1fSgKwIYfPsbtp71H2j-1Z9Dgffp4vqu2_P9elkFNAkDnOMy5QmU9r6IQQPjUpidtqfFcFqVK0m1SoRalStcGLoxIRRYgv-78T_0A8pooN1</recordid><startdate>20150601</startdate><enddate>20150601</enddate><creator>Su, Jing-cang</creator><creator>Zhou, Guang</creator><creator>Pei, Yong</creator><creator>Yang, Zhen-hua</creator><creator>Wang, Xian-you</creator><general>Central South University</general><scope>AAYXX</scope><scope>CITATION</scope><scope>2B.</scope><scope>4A8</scope><scope>92I</scope><scope>93N</scope><scope>PSX</scope><scope>TCJ</scope></search><sort><creationdate>20150601</creationdate><title>First-principles investigation on structural and electrochemical properties of NaCoO2 for rechargeable Na-ion batteries</title><author>Su, Jing-cang ; Zhou, Guang ; Pei, Yong ; Yang, Zhen-hua ; Wang, Xian-you</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c324t-8774cbd7b3462e7353d3a7974f7424d0ba0c57a6a9a8de674698c4fd89be98113</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2015</creationdate><topic>Engineering</topic><topic>Metallic Materials</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Su, Jing-cang</creatorcontrib><creatorcontrib>Zhou, Guang</creatorcontrib><creatorcontrib>Pei, Yong</creatorcontrib><creatorcontrib>Yang, Zhen-hua</creatorcontrib><creatorcontrib>Wang, Xian-you</creatorcontrib><collection>CrossRef</collection><collection>Wanfang Data Journals - Hong Kong</collection><collection>WANFANG Data Centre</collection><collection>Wanfang Data Journals</collection><collection>万方数据期刊 - 香港版</collection><collection>China Online Journals (COJ)</collection><collection>China Online Journals (COJ)</collection><jtitle>Journal of Central South University</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Su, Jing-cang</au><au>Zhou, Guang</au><au>Pei, Yong</au><au>Yang, Zhen-hua</au><au>Wang, Xian-you</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First-principles investigation on structural and electrochemical properties of NaCoO2 for rechargeable Na-ion batteries</atitle><jtitle>Journal of Central South University</jtitle><stitle>J. Cent. South Univ</stitle><date>2015-06-01</date><risdate>2015</risdate><volume>22</volume><issue>6</issue><spage>2036</spage><epage>2042</epage><pages>2036-2042</pages><issn>2095-2899</issn><eissn>2227-5223</eissn><abstract>Na
x
CoO
2
is a commonly used cathode material for sodium ion batteries because of its easy synthesis, high reversible capacity and good cyclability. The structural and electrochemical properties of Na
x
CoO
2
during sodium ion insertion/extraction process are studied based on first principles calculations. The calculation results of crystal structure parameters and average intercalation voltage are in good agreement with experiment data. Through calculation of the geometric structure and charge transfer in charging and discharging processes of Na
x
CoO
2
, it is found that the oxygen atom surrounding Co of the CoO
6
octahedral screens the coulomb potential produced by sodium vacancy in Na
x
CoO
2
, and the charge is removed from the entire Co-O layer instead of the Co atom adjacent to sodium vacancy when sodium ions are extracted from the NaCoO
2
lattice. Thus, during the insertion/extraction of sodium ion from NaCoO
2
, the CoO
6
octahedral structure undergoes small lattice distortion, which makes the local structure quite stable and is beneficial to the cycling stability of the material for the application of sodium ion batteries.</abstract><cop>Changsha</cop><pub>Central South University</pub><doi>10.1007/s11771-015-2726-0</doi><tpages>7</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 2095-2899 |
| ispartof | Journal of Central South University, 2015-06, Vol.22 (6), p.2036-2042 |
| issn | 2095-2899 2227-5223 |
| language | eng |
| recordid | cdi_wanfang_journals_zngydxxb_e201506005 |
| source | Springer Nature - Complete Springer Journals; Alma/SFX Local Collection |
| subjects | Engineering Metallic Materials |
| title | First-principles investigation on structural and electrochemical properties of NaCoO2 for rechargeable Na-ion batteries |
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