Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries
The applicability of C 44 , B 22 N 22 , Ge 44 , and Al 22 P 22 nanocages, as well as variants of those nanocages with an adsorbed halogen atom, as high-performance anode materials in Li-ion, Na-ion, and K-ion batteries was investigated theoretically via density functional theory. The results obtaine...
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| Veröffentlicht in: | Journal of molecular modeling 2018-03, Vol.24 (3), p.64-9, Article 64 |
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| creator | Razavi, Razieh Abrishamifar, Seyyed Milad Rajaei, Gholamreza Ebrahimzadeh Kahkha, Mohammad Reza Rezaei Najafi, Meysam |
| description | The applicability of C
44
, B
22
N
22
, Ge
44
, and Al
22
P
22
nanocages, as well as variants of those nanocages with an adsorbed halogen atom, as high-performance anode materials in Li-ion, Na-ion, and K-ion batteries was investigated theoretically via density functional theory. The results obtained indicate that, among the nanocages with no adsorbed halogen atom, Al
22
P
22
would be the best candidate for a novel anode material for use in metal-ion batteries. Calculations also suggest that K-ion batteries which utilize these nanocages as anode materials would give better performance and would yield higher cell voltages than the corresponding Li-ion and Na-ion batteries with nanocage-based anodes. Also, the results for the nanocages with an adsorbed halogen atom imply that employing them as anode materials would lead to higher cell voltages and better metal-ion battery performance than if the nanocages with no adsorbed halogen atom were to be used as anode materials instead. Results further implied that nanocages with an adsorbed F atom would give higher cell voltages and better battery performance than nanocages with an adsorbed Cl or Br atom. We were ultimately able to conclude that a K-ion battery that utilized Al
21
P
22
with an adsorbed F atom as its anode material would afford the best metal-ion battery performance; we therefore propose this as a novel highly efficient metal-ion battery.
Graphical abstract
The results of a theoretical investigation indicated that Al
22
P
22
is a better candidate for a high-performance anode material in metal-ion batteries than Ge
44
is. Calculations also showed that K-ion batteries with nanocage-based anodes would produce higher cell voltages and perform better than the equivalent Li-ion and Na-ion batteries with nanocage-based anodes, and that anodes based on nanocages with an adsorbed F atom would perform better than anodes based on nanocages with an adsorbed Cl or Br atom |
| doi_str_mv | 10.1007/s00894-018-3604-0 |
| format | Article |
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44
, B
22
N
22
, Ge
44
, and Al
22
P
22
nanocages, as well as variants of those nanocages with an adsorbed halogen atom, as high-performance anode materials in Li-ion, Na-ion, and K-ion batteries was investigated theoretically via density functional theory. The results obtained indicate that, among the nanocages with no adsorbed halogen atom, Al
22
P
22
would be the best candidate for a novel anode material for use in metal-ion batteries. Calculations also suggest that K-ion batteries which utilize these nanocages as anode materials would give better performance and would yield higher cell voltages than the corresponding Li-ion and Na-ion batteries with nanocage-based anodes. Also, the results for the nanocages with an adsorbed halogen atom imply that employing them as anode materials would lead to higher cell voltages and better metal-ion battery performance than if the nanocages with no adsorbed halogen atom were to be used as anode materials instead. Results further implied that nanocages with an adsorbed F atom would give higher cell voltages and better battery performance than nanocages with an adsorbed Cl or Br atom. We were ultimately able to conclude that a K-ion battery that utilized Al
21
P
22
with an adsorbed F atom as its anode material would afford the best metal-ion battery performance; we therefore propose this as a novel highly efficient metal-ion battery.
Graphical abstract
The results of a theoretical investigation indicated that Al
22
P
22
is a better candidate for a high-performance anode material in metal-ion batteries than Ge
44
is. Calculations also showed that K-ion batteries with nanocage-based anodes would produce higher cell voltages and perform better than the equivalent Li-ion and Na-ion batteries with nanocage-based anodes, and that anodes based on nanocages with an adsorbed F atom would perform better than anodes based on nanocages with an adsorbed Cl or Br atom</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-018-3604-0</identifier><identifier>PMID: 29468439</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Anodes ; Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Density functional theory ; Electrode materials ; Metal ions ; Molecular Medicine ; Original Paper ; Product design ; Rechargeable batteries ; Theoretical and Computational Chemistry</subject><ispartof>Journal of molecular modeling, 2018-03, Vol.24 (3), p.64-9, Article 64</ispartof><rights>Springer-Verlag GmbH Germany, part of Springer Nature 2018</rights><rights>Copyright Springer Science & Business Media 2018</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c372t-1b12a110d810b277e02678416a31cc121aca851c44a61a43c530ab4acfbc5fc93</citedby><cites>FETCH-LOGICAL-c372t-1b12a110d810b277e02678416a31cc121aca851c44a61a43c530ab4acfbc5fc93</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/s00894-018-3604-0$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-018-3604-0$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/29468439$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Razavi, Razieh</creatorcontrib><creatorcontrib>Abrishamifar, Seyyed Milad</creatorcontrib><creatorcontrib>Rajaei, Gholamreza Ebrahimzadeh</creatorcontrib><creatorcontrib>Kahkha, Mohammad Reza Rezaei</creatorcontrib><creatorcontrib>Najafi, Meysam</creatorcontrib><title>Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><addtitle>J Mol Model</addtitle><description>The applicability of C
44
, B
22
N
22
, Ge
44
, and Al
22
P
22
nanocages, as well as variants of those nanocages with an adsorbed halogen atom, as high-performance anode materials in Li-ion, Na-ion, and K-ion batteries was investigated theoretically via density functional theory. The results obtained indicate that, among the nanocages with no adsorbed halogen atom, Al
22
P
22
would be the best candidate for a novel anode material for use in metal-ion batteries. Calculations also suggest that K-ion batteries which utilize these nanocages as anode materials would give better performance and would yield higher cell voltages than the corresponding Li-ion and Na-ion batteries with nanocage-based anodes. Also, the results for the nanocages with an adsorbed halogen atom imply that employing them as anode materials would lead to higher cell voltages and better metal-ion battery performance than if the nanocages with no adsorbed halogen atom were to be used as anode materials instead. Results further implied that nanocages with an adsorbed F atom would give higher cell voltages and better battery performance than nanocages with an adsorbed Cl or Br atom. We were ultimately able to conclude that a K-ion battery that utilized Al
21
P
22
with an adsorbed F atom as its anode material would afford the best metal-ion battery performance; we therefore propose this as a novel highly efficient metal-ion battery.
Graphical abstract
The results of a theoretical investigation indicated that Al
22
P
22
is a better candidate for a high-performance anode material in metal-ion batteries than Ge
44
is. Calculations also showed that K-ion batteries with nanocage-based anodes would produce higher cell voltages and perform better than the equivalent Li-ion and Na-ion batteries with nanocage-based anodes, and that anodes based on nanocages with an adsorbed F atom would perform better than anodes based on nanocages with an adsorbed Cl or Br atom</description><subject>Anodes</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Density functional theory</subject><subject>Electrode materials</subject><subject>Metal ions</subject><subject>Molecular Medicine</subject><subject>Original Paper</subject><subject>Product design</subject><subject>Rechargeable batteries</subject><subject>Theoretical and Computational Chemistry</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp1kc1u1TAQhS1ERa9KH6AbZIkNm5QZ2_lboorSSpXYlLU1cSb3pkriYjugvj0OtxQJiZVHc745Y_sIcYFwiQD1xwjQtKYAbApdQS5eiR20pilKUPq12GGFUKjWwKk4j_EBAFCVVanUG3Ga21VjdLsTT_cH9oHT6GiS4_KDYxr3lEa_SD_IdGC5Rt7KhRbvaM9R_hzTQdIiqY8-dNzLA01-z7mR_CwpZs33LGdKHEaaYraVMyeais21o7T1Ob4VJ0NW-fz5PBPfrj_fX90Ud1-_3F59uiucrlUqsENFiNA3CJ2qawZV1Y3BijQ6hwrJUVOiM4YqJKNdqYE6Q27oXDm4Vp-JD0ffx-C_r_l9dh6j42mihf0arcqfaZQGXWf0_T_og1_Dkm_3m0KtsWoyhUfKBR9j4ME-hnGm8GQR7BaNPUZjczR2i8ZCnnn37Lx2M_cvE3-CyIA6AjFLy57D39X_d_0F-rqZIw</recordid><startdate>20180301</startdate><enddate>20180301</enddate><creator>Razavi, Razieh</creator><creator>Abrishamifar, Seyyed Milad</creator><creator>Rajaei, Gholamreza Ebrahimzadeh</creator><creator>Kahkha, Mohammad Reza Rezaei</creator><creator>Najafi, Meysam</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20180301</creationdate><title>Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries</title><author>Razavi, Razieh ; Abrishamifar, Seyyed Milad ; Rajaei, Gholamreza Ebrahimzadeh ; Kahkha, Mohammad Reza Rezaei ; Najafi, Meysam</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c372t-1b12a110d810b277e02678416a31cc121aca851c44a61a43c530ab4acfbc5fc93</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Anodes</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Density functional theory</topic><topic>Electrode materials</topic><topic>Metal ions</topic><topic>Molecular Medicine</topic><topic>Original Paper</topic><topic>Product design</topic><topic>Rechargeable batteries</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Razavi, Razieh</creatorcontrib><creatorcontrib>Abrishamifar, Seyyed Milad</creatorcontrib><creatorcontrib>Rajaei, Gholamreza Ebrahimzadeh</creatorcontrib><creatorcontrib>Kahkha, Mohammad Reza Rezaei</creatorcontrib><creatorcontrib>Najafi, Meysam</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Razavi, Razieh</au><au>Abrishamifar, Seyyed Milad</au><au>Rajaei, Gholamreza Ebrahimzadeh</au><au>Kahkha, Mohammad Reza Rezaei</au><au>Najafi, Meysam</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><addtitle>J Mol Model</addtitle><date>2018-03-01</date><risdate>2018</risdate><volume>24</volume><issue>3</issue><spage>64</spage><epage>9</epage><pages>64-9</pages><artnum>64</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>The applicability of C
44
, B
22
N
22
, Ge
44
, and Al
22
P
22
nanocages, as well as variants of those nanocages with an adsorbed halogen atom, as high-performance anode materials in Li-ion, Na-ion, and K-ion batteries was investigated theoretically via density functional theory. The results obtained indicate that, among the nanocages with no adsorbed halogen atom, Al
22
P
22
would be the best candidate for a novel anode material for use in metal-ion batteries. Calculations also suggest that K-ion batteries which utilize these nanocages as anode materials would give better performance and would yield higher cell voltages than the corresponding Li-ion and Na-ion batteries with nanocage-based anodes. Also, the results for the nanocages with an adsorbed halogen atom imply that employing them as anode materials would lead to higher cell voltages and better metal-ion battery performance than if the nanocages with no adsorbed halogen atom were to be used as anode materials instead. Results further implied that nanocages with an adsorbed F atom would give higher cell voltages and better battery performance than nanocages with an adsorbed Cl or Br atom. We were ultimately able to conclude that a K-ion battery that utilized Al
21
P
22
with an adsorbed F atom as its anode material would afford the best metal-ion battery performance; we therefore propose this as a novel highly efficient metal-ion battery.
Graphical abstract
The results of a theoretical investigation indicated that Al
22
P
22
is a better candidate for a high-performance anode material in metal-ion batteries than Ge
44
is. Calculations also showed that K-ion batteries with nanocage-based anodes would produce higher cell voltages and perform better than the equivalent Li-ion and Na-ion batteries with nanocage-based anodes, and that anodes based on nanocages with an adsorbed F atom would perform better than anodes based on nanocages with an adsorbed Cl or Br atom</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><pmid>29468439</pmid><doi>10.1007/s00894-018-3604-0</doi><tpages>9</tpages></addata></record> |
| fulltext | fulltext |
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| ispartof | Journal of molecular modeling, 2018-03, Vol.24 (3), p.64-9, Article 64 |
| issn | 1610-2940 0948-5023 |
| language | eng |
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| source | SpringerNature Journals |
| subjects | Anodes Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Density functional theory Electrode materials Metal ions Molecular Medicine Original Paper Product design Rechargeable batteries Theoretical and Computational Chemistry |
| title | Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries |
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