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Functionalized heterofullerenes for hydrogen storage
Using density functional theory, we show that Li decorated B doped heterofullerene ( Li 12 C 48 B 12 ) has the following desired properties of a hydrogen storage material. (1) The Li atoms remain isolated. (2) Through charge transfer to electron deficient C 48 B 12 heterofullerene, the Li atoms beco...
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| Published in: | Applied physics letters 2009-01, Vol.94 (1), p.013111-013111-3 |
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| Main Authors: | , , |
| Format: | Article |
| Language: | English |
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| cited_by | cdi_FETCH-LOGICAL-c413t-e5e4459f935f14f6b82bc4cc54cdfa058b0ca66d78dfd78ad4c7c888c6f3c3be3 |
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| cites | cdi_FETCH-LOGICAL-c413t-e5e4459f935f14f6b82bc4cc54cdfa058b0ca66d78dfd78ad4c7c888c6f3c3be3 |
| container_end_page | 013111-3 |
| container_issue | 1 |
| container_start_page | 013111 |
| container_title | Applied physics letters |
| container_volume | 94 |
| creator | Sun, Qiang Wang, Qian Jena, Puru |
| description | Using density functional theory, we show that Li decorated B doped heterofullerene
(
Li
12
C
48
B
12
)
has the following desired properties of a hydrogen storage material. (1) The Li atoms remain isolated. (2) Through charge transfer to electron deficient
C
48
B
12
heterofullerene, the Li atoms become positively charged. (3) Each Li atom is able to bind up to three
H
2
molecules, which remain in molecular form, and the binding energies of successive
H
2
molecules are in the range of
0.135
-
0.172
eV
/
H
2
, suitable for ambient temperature storage. (4) The gravimetric density reaches the
9
wt
%
limit necessary for applications in the mobile industry. |
| doi_str_mv | 10.1063/1.3058678 |
| format | article |
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(
Li
12
C
48
B
12
)
has the following desired properties of a hydrogen storage material. (1) The Li atoms remain isolated. (2) Through charge transfer to electron deficient
C
48
B
12
heterofullerene, the Li atoms become positively charged. (3) Each Li atom is able to bind up to three
H
2
molecules, which remain in molecular form, and the binding energies of successive
H
2
molecules are in the range of
0.135
-
0.172
eV
/
H
2
, suitable for ambient temperature storage. (4) The gravimetric density reaches the
9
wt
%
limit necessary for applications in the mobile industry.</description><identifier>ISSN: 0003-6951</identifier><identifier>EISSN: 1077-3118</identifier><identifier>DOI: 10.1063/1.3058678</identifier><identifier>CODEN: APPLAB</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>AMBIENT TEMPERATURE ; BINDING ENERGY ; BORON COMPOUNDS ; CHARGE EXCHANGE ; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ; DENSITY FUNCTIONAL METHOD ; DOPED MATERIALS ; FULLERENES ; GRAVIMETRIC ANALYSIS ; HYDROGEN ; HYDROGEN STORAGE ; LITHIUM COMPOUNDS</subject><ispartof>Applied physics letters, 2009-01, Vol.94 (1), p.013111-013111-3</ispartof><rights>2009 American Institute of Physics</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c413t-e5e4459f935f14f6b82bc4cc54cdfa058b0ca66d78dfd78ad4c7c888c6f3c3be3</citedby><cites>FETCH-LOGICAL-c413t-e5e4459f935f14f6b82bc4cc54cdfa058b0ca66d78dfd78ad4c7c888c6f3c3be3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://pubs.aip.org/apl/article-lookup/doi/10.1063/1.3058678$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>230,314,780,782,784,795,885,27924,27925,76383</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/21175858$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Sun, Qiang</creatorcontrib><creatorcontrib>Wang, Qian</creatorcontrib><creatorcontrib>Jena, Puru</creatorcontrib><title>Functionalized heterofullerenes for hydrogen storage</title><title>Applied physics letters</title><description>Using density functional theory, we show that Li decorated B doped heterofullerene
(
Li
12
C
48
B
12
)
has the following desired properties of a hydrogen storage material. (1) The Li atoms remain isolated. (2) Through charge transfer to electron deficient
C
48
B
12
heterofullerene, the Li atoms become positively charged. (3) Each Li atom is able to bind up to three
H
2
molecules, which remain in molecular form, and the binding energies of successive
H
2
molecules are in the range of
0.135
-
0.172
eV
/
H
2
, suitable for ambient temperature storage. (4) The gravimetric density reaches the
9
wt
%
limit necessary for applications in the mobile industry.</description><subject>AMBIENT TEMPERATURE</subject><subject>BINDING ENERGY</subject><subject>BORON COMPOUNDS</subject><subject>CHARGE EXCHANGE</subject><subject>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY</subject><subject>DENSITY FUNCTIONAL METHOD</subject><subject>DOPED MATERIALS</subject><subject>FULLERENES</subject><subject>GRAVIMETRIC ANALYSIS</subject><subject>HYDROGEN</subject><subject>HYDROGEN STORAGE</subject><subject>LITHIUM COMPOUNDS</subject><issn>0003-6951</issn><issn>1077-3118</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><recordid>eNp1kE1LAzEQhoMoWKsH_8GCJw9bM83HphdBilWh4EXPITs7aVfWjSTpof56t24vHrzMy8DDy8zD2DXwGXAt7mAmuDK6MidsAryqSgFgTtmEcy5KvVBwzi5S-hhWNRdiwuRq12NuQ--69puaYkuZYvC7rqNIPaXCh1hs900MG-qLlEN0G7pkZ951ia6OOWXvq8e35XO5fn16WT6sS5QgckmKpFQLvxDKg_S6NvMaJaKS2Hg3nFlzdFo3lWn8MFwjsUJjDGovUNQkpuxm7A0ptzZhmwm3GPqeMNs5QKWMMgN1O1IYQ0qRvP2K7aeLewvcHqRYsEcpA3s_socyd_j7f_ivGftrRvwA1QZqUg</recordid><startdate>20090105</startdate><enddate>20090105</enddate><creator>Sun, Qiang</creator><creator>Wang, Qian</creator><creator>Jena, Puru</creator><general>American Institute of Physics</general><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>20090105</creationdate><title>Functionalized heterofullerenes for hydrogen storage</title><author>Sun, Qiang ; Wang, Qian ; Jena, Puru</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c413t-e5e4459f935f14f6b82bc4cc54cdfa058b0ca66d78dfd78ad4c7c888c6f3c3be3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2009</creationdate><topic>AMBIENT TEMPERATURE</topic><topic>BINDING ENERGY</topic><topic>BORON COMPOUNDS</topic><topic>CHARGE EXCHANGE</topic><topic>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY</topic><topic>DENSITY FUNCTIONAL METHOD</topic><topic>DOPED MATERIALS</topic><topic>FULLERENES</topic><topic>GRAVIMETRIC ANALYSIS</topic><topic>HYDROGEN</topic><topic>HYDROGEN STORAGE</topic><topic>LITHIUM COMPOUNDS</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Sun, Qiang</creatorcontrib><creatorcontrib>Wang, Qian</creatorcontrib><creatorcontrib>Jena, Puru</creatorcontrib><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>Applied physics letters</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Sun, Qiang</au><au>Wang, Qian</au><au>Jena, Puru</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Functionalized heterofullerenes for hydrogen storage</atitle><jtitle>Applied physics letters</jtitle><date>2009-01-05</date><risdate>2009</risdate><volume>94</volume><issue>1</issue><spage>013111</spage><epage>013111-3</epage><pages>013111-013111-3</pages><issn>0003-6951</issn><eissn>1077-3118</eissn><coden>APPLAB</coden><abstract>Using density functional theory, we show that Li decorated B doped heterofullerene
(
Li
12
C
48
B
12
)
has the following desired properties of a hydrogen storage material. (1) The Li atoms remain isolated. (2) Through charge transfer to electron deficient
C
48
B
12
heterofullerene, the Li atoms become positively charged. (3) Each Li atom is able to bind up to three
H
2
molecules, which remain in molecular form, and the binding energies of successive
H
2
molecules are in the range of
0.135
-
0.172
eV
/
H
2
, suitable for ambient temperature storage. (4) The gravimetric density reaches the
9
wt
%
limit necessary for applications in the mobile industry.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><doi>10.1063/1.3058678</doi><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0003-6951 |
| ispartof | Applied physics letters, 2009-01, Vol.94 (1), p.013111-013111-3 |
| issn | 0003-6951 1077-3118 |
| language | eng |
| recordid | cdi_osti_scitechconnect_21175858 |
| source | American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list); AIP_美国物理联合会现刊（与NSTL共建） |
| subjects | AMBIENT TEMPERATURE BINDING ENERGY BORON COMPOUNDS CHARGE EXCHANGE CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY DENSITY FUNCTIONAL METHOD DOPED MATERIALS FULLERENES GRAVIMETRIC ANALYSIS HYDROGEN HYDROGEN STORAGE LITHIUM COMPOUNDS |
| title | Functionalized heterofullerenes for hydrogen storage |
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