Electronic Structures and Adsorption of Li-Doped Graphenes for CO
We research the adsorption geometries graphene （Li-GR） before and after CO and electronic structures of pristine graphene （p-GR） and Li-doped adsorption by first-principles. The adsorption energies Ead of CO on p-GR and Li-GR are calculated. The results demonstrate that Ead of CO on Li-GR is from -3...
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| Veröffentlicht in: | Chinese physics letters 2015-03, Vol.32 (3), p.101-104 |
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| container_title | Chinese physics letters |
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| creator | 刘晓娟 曹文强 黄子瀚 袁杰 房晓勇 曹茂盛 |
| description | We research the adsorption geometries graphene （Li-GR） before and after CO and electronic structures of pristine graphene （p-GR） and Li-doped adsorption by first-principles. The adsorption energies Ead of CO on p-GR and Li-GR are calculated. The results demonstrate that Ead of CO on Li-GR is from -3.3 eV to -3.5 eV, meanwhile Q is up to 0.13e, which indicate that strong electrostatic attractions occur between CO and Li-GR, while CO is physically adsorbed on p-GR. The obvious accumulated charge in electron density difference and increasing carrier density suggest that the conductivity of Li-GR is improved considerably after CO adsorp- tion. An adsorption mechanism is also proposed. Our results provide a path to achieving CO sensors with high performance. |
| doi_str_mv | 10.1088/0256-307X/32/3/036802 |
| format | Article |
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The adsorption energies Ead of CO on p-GR and Li-GR are calculated. The results demonstrate that Ead of CO on Li-GR is from -3.3 eV to -3.5 eV, meanwhile Q is up to 0.13e, which indicate that strong electrostatic attractions occur between CO and Li-GR, while CO is physically adsorbed on p-GR. The obvious accumulated charge in electron density difference and increasing carrier density suggest that the conductivity of Li-GR is improved considerably after CO adsorp- tion. An adsorption mechanism is also proposed. Our results provide a path to achieving CO sensors with high performance.</description><identifier>ISSN: 0256-307X</identifier><identifier>EISSN: 1741-3540</identifier><identifier>DOI: 10.1088/0256-307X/32/3/036802</identifier><language>eng</language><subject>Adsorption ; Attraction ; Charge density ; CO吸附 ; Current carriers ; Electron density ; Electronic structure ; Graphene ; Mathematical analysis ; 二氧化碳传感器 ; 吸附能 ; 掺杂石墨 ; 电子结构 ; 第一原理 ; 载流子密度 ; 锂掺杂</subject><ispartof>Chinese physics letters, 2015-03, Vol.32 (3), p.101-104</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c313t-dc1d29ee214405c62c10f24fe15930e1ef2ef4546416d639f77c42793d6575da3</citedby><cites>FETCH-LOGICAL-c313t-dc1d29ee214405c62c10f24fe15930e1ef2ef4546416d639f77c42793d6575da3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://image.cqvip.com/vip1000/qk/84212X/84212X.jpg</thumbnail><link.rule.ids>314,780,784,27923,27924</link.rule.ids></links><search><creatorcontrib>刘晓娟 曹文强 黄子瀚 袁杰 房晓勇 曹茂盛</creatorcontrib><title>Electronic Structures and Adsorption of Li-Doped Graphenes for CO</title><title>Chinese physics letters</title><addtitle>Chinese Physics Letters</addtitle><description>We research the adsorption geometries graphene （Li-GR） before and after CO and electronic structures of pristine graphene （p-GR） and Li-doped adsorption by first-principles. The adsorption energies Ead of CO on p-GR and Li-GR are calculated. The results demonstrate that Ead of CO on Li-GR is from -3.3 eV to -3.5 eV, meanwhile Q is up to 0.13e, which indicate that strong electrostatic attractions occur between CO and Li-GR, while CO is physically adsorbed on p-GR. The obvious accumulated charge in electron density difference and increasing carrier density suggest that the conductivity of Li-GR is improved considerably after CO adsorp- tion. An adsorption mechanism is also proposed. Our results provide a path to achieving CO sensors with high performance.</description><subject>Adsorption</subject><subject>Attraction</subject><subject>Charge density</subject><subject>CO吸附</subject><subject>Current carriers</subject><subject>Electron density</subject><subject>Electronic structure</subject><subject>Graphene</subject><subject>Mathematical analysis</subject><subject>二氧化碳传感器</subject><subject>吸附能</subject><subject>掺杂石墨</subject><subject>电子结构</subject><subject>第一原理</subject><subject>载流子密度</subject><subject>锂掺杂</subject><issn>0256-307X</issn><issn>1741-3540</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><recordid>eNo9kM1Kw0AURgdRsFYfQQiu3MTMnTszSZal1ioEulDB3RDmp42kmXQmWfj2prR0dTfnfFwOIY9AX4AWRUaZkCnS_CdDlmFGURaUXZEZ5BxSFJxek9mFuSV3Mf5SClAAzMhi1Vo9BN81OvkcwqiHMdiY1J1JFib60A-N7xLvkqpJX31vTbIOdb-z3QQ5H5Ll5p7cuLqN9uF85-T7bfW1fE-rzfpjuahSjYBDajQYVlrLgHMqtGQaqGPcWRAlUgvWMeu44JKDNBJLl-eas7xEI0UuTI1z8nza7YM_jDYOat9Ebdu27qwfo4KCCc4lYjmh4oTq4GMM1qk-NPs6_Cmg6phMHXOoYw6FTKE6JZu8p7O389320HTbiyglp2z6HfEfmFpoyg</recordid><startdate>20150301</startdate><enddate>20150301</enddate><creator>刘晓娟 曹文强 黄子瀚 袁杰 房晓勇 曹茂盛</creator><scope>2RA</scope><scope>92L</scope><scope>CQIGP</scope><scope>~WA</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope></search><sort><creationdate>20150301</creationdate><title>Electronic Structures and Adsorption of Li-Doped Graphenes for CO</title><author>刘晓娟 曹文强 黄子瀚 袁杰 房晓勇 曹茂盛</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c313t-dc1d29ee214405c62c10f24fe15930e1ef2ef4546416d639f77c42793d6575da3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2015</creationdate><topic>Adsorption</topic><topic>Attraction</topic><topic>Charge density</topic><topic>CO吸附</topic><topic>Current carriers</topic><topic>Electron density</topic><topic>Electronic structure</topic><topic>Graphene</topic><topic>Mathematical analysis</topic><topic>二氧化碳传感器</topic><topic>吸附能</topic><topic>掺杂石墨</topic><topic>电子结构</topic><topic>第一原理</topic><topic>载流子密度</topic><topic>锂掺杂</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>刘晓娟 曹文强 黄子瀚 袁杰 房晓勇 曹茂盛</creatorcontrib><collection>中文科技期刊数据库</collection><collection>中文科技期刊数据库-CALIS站点</collection><collection>中文科技期刊数据库-7.0平台</collection><collection>中文科技期刊数据库- 镜像站点</collection><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>Chinese physics letters</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>刘晓娟 曹文强 黄子瀚 袁杰 房晓勇 曹茂盛</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Electronic Structures and Adsorption of Li-Doped Graphenes for CO</atitle><jtitle>Chinese physics letters</jtitle><addtitle>Chinese Physics Letters</addtitle><date>2015-03-01</date><risdate>2015</risdate><volume>32</volume><issue>3</issue><spage>101</spage><epage>104</epage><pages>101-104</pages><issn>0256-307X</issn><eissn>1741-3540</eissn><abstract>We research the adsorption geometries graphene （Li-GR） before and after CO and electronic structures of pristine graphene （p-GR） and Li-doped adsorption by first-principles. The adsorption energies Ead of CO on p-GR and Li-GR are calculated. The results demonstrate that Ead of CO on Li-GR is from -3.3 eV to -3.5 eV, meanwhile Q is up to 0.13e, which indicate that strong electrostatic attractions occur between CO and Li-GR, while CO is physically adsorbed on p-GR. The obvious accumulated charge in electron density difference and increasing carrier density suggest that the conductivity of Li-GR is improved considerably after CO adsorp- tion. An adsorption mechanism is also proposed. Our results provide a path to achieving CO sensors with high performance.</abstract><doi>10.1088/0256-307X/32/3/036802</doi><tpages>4</tpages></addata></record> |
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| ispartof | Chinese physics letters, 2015-03, Vol.32 (3), p.101-104 |
| issn | 0256-307X 1741-3540 |
| language | eng |
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| source | IOP Publishing Journals; Institute of Physics (IOP) Journals - HEAL-Link; Alma/SFX Local Collection |
| subjects | Adsorption Attraction Charge density CO吸附 Current carriers Electron density Electronic structure Graphene Mathematical analysis 二氧化碳传感器 吸附能 掺杂石墨 电子结构 第一原理 载流子密度 锂掺杂 |
| title | Electronic Structures and Adsorption of Li-Doped Graphenes for CO |
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