Reaction mechanisms of graphene oxide chemical reduction by sulfur-containing compounds
We used density functional theory to study the reaction mechanisms of chemical reduction of graphene oxide (GO) by the sulfur-containing compounds HSO3− and H2SO3. We studied the reaction energy profiles for the following reactions: dehydroxylation of GO with one and two hydroxyl groups, de-epoxidat...
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Veröffentlicht in: | Carbon (New York) 2014-02, Vol.67, p.146-155 |
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creator | Su, Yan Gao, Xingfa Zhao, Jijun |
description | We used density functional theory to study the reaction mechanisms of chemical reduction of graphene oxide (GO) by the sulfur-containing compounds HSO3− and H2SO3. We studied the reaction energy profiles for the following reactions: dehydroxylation of GO with one and two hydroxyl groups, de-epoxidation of GO with one or two epoxy groups and decarboxylation and decarbonylation of GO with carboxyl and carbonyl groups. We found that hydroxyl and epoxide groups could be easily reduced because of the lower energy barriers, whereas decarboxylation and decarbonylation reactions are not kinetically and thermodynamically easy because of the higher energy barriers. These reaction mechanisms at the atomistic level are not only supported by Chen’s experimental results [J. Phys. Chem. C 2010, 114, 19885], but are also beneficial for the development of new agents that could efficiently reduce GO. |
doi_str_mv | 10.1016/j.carbon.2013.09.073 |
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We studied the reaction energy profiles for the following reactions: dehydroxylation of GO with one and two hydroxyl groups, de-epoxidation of GO with one or two epoxy groups and decarboxylation and decarbonylation of GO with carboxyl and carbonyl groups. We found that hydroxyl and epoxide groups could be easily reduced because of the lower energy barriers, whereas decarboxylation and decarbonylation reactions are not kinetically and thermodynamically easy because of the higher energy barriers. These reaction mechanisms at the atomistic level are not only supported by Chen’s experimental results [J. Phys. Chem. C 2010, 114, 19885], but are also beneficial for the development of new agents that could efficiently reduce GO.</description><identifier>ISSN: 0008-6223</identifier><identifier>EISSN: 1873-3891</identifier><identifier>DOI: 10.1016/j.carbon.2013.09.073</identifier><identifier>CODEN: CRBNAH</identifier><language>eng</language><publisher>Kidlington: Elsevier Ltd</publisher><subject>Barriers ; Carbon ; Cross-disciplinary physics: materials science; rheology ; Decarboxylation ; Density functional theory ; Exact sciences and technology ; Fullerenes and related materials; diamonds, graphite ; Graphene ; Materials science ; Oxides ; Physics ; Reaction mechanisms ; Reduction (chemical) ; Specific materials</subject><ispartof>Carbon (New York), 2014-02, Vol.67, p.146-155</ispartof><rights>2013</rights><rights>2015 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c439t-a1d2d549233dd7a44bc47778867a230e80ace971e3796303b7b628edd1b3a1cb3</citedby><cites>FETCH-LOGICAL-c439t-a1d2d549233dd7a44bc47778867a230e80ace971e3796303b7b628edd1b3a1cb3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.carbon.2013.09.073$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=28023863$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Su, Yan</creatorcontrib><creatorcontrib>Gao, Xingfa</creatorcontrib><creatorcontrib>Zhao, Jijun</creatorcontrib><title>Reaction mechanisms of graphene oxide chemical reduction by sulfur-containing compounds</title><title>Carbon (New York)</title><description>We used density functional theory to study the reaction mechanisms of chemical reduction of graphene oxide (GO) by the sulfur-containing compounds HSO3− and H2SO3. We studied the reaction energy profiles for the following reactions: dehydroxylation of GO with one and two hydroxyl groups, de-epoxidation of GO with one or two epoxy groups and decarboxylation and decarbonylation of GO with carboxyl and carbonyl groups. We found that hydroxyl and epoxide groups could be easily reduced because of the lower energy barriers, whereas decarboxylation and decarbonylation reactions are not kinetically and thermodynamically easy because of the higher energy barriers. These reaction mechanisms at the atomistic level are not only supported by Chen’s experimental results [J. Phys. Chem. C 2010, 114, 19885], but are also beneficial for the development of new agents that could efficiently reduce GO.</description><subject>Barriers</subject><subject>Carbon</subject><subject>Cross-disciplinary physics: materials science; rheology</subject><subject>Decarboxylation</subject><subject>Density functional theory</subject><subject>Exact sciences and technology</subject><subject>Fullerenes and related materials; diamonds, graphite</subject><subject>Graphene</subject><subject>Materials science</subject><subject>Oxides</subject><subject>Physics</subject><subject>Reaction mechanisms</subject><subject>Reduction (chemical)</subject><subject>Specific materials</subject><issn>0008-6223</issn><issn>1873-3891</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNqNkEtr3TAQhUVpobdp_0EX3hSysTN6xJI3hRD6CAQKpaVLIY_GubrY0o1kh-bf1xeHLEtWw8B3zoGPsY8cGg68vTg06HKfYiOAywa6BrR8xXbcaFlL0_HXbAcApm6FkG_Zu1IO66sMVzv25yc5nEOK1US4dzGUqVRpqO6yO-4pUpX-Bk8V7mkK6MYqk182vn-syjIOS64xxdmFGOJdhWk6piX68p69GdxY6MPTPWO_v375df29vv3x7eb66rZGJbu5dtwLf6k6IaX32inVo9JaG9NqJySQAYfUaU5Sd60E2eu-FYa85710HHt5xs633mNO9wuV2U6hII2ji5SWYvml4koaoeEFqOQAnVDtiqoNxZxKyTTYYw6Ty4-Wgz0ptwe7Kbcn5RY6uypfY5-eFlxZZQ3ZRQzlOSsMCGnaE_d542g18xAo24KBIpIPmXC2PoX_D_0DujiZOg</recordid><startdate>20140201</startdate><enddate>20140201</enddate><creator>Su, Yan</creator><creator>Gao, Xingfa</creator><creator>Zhao, Jijun</creator><general>Elsevier Ltd</general><general>Elsevier</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20140201</creationdate><title>Reaction mechanisms of graphene oxide chemical reduction by sulfur-containing compounds</title><author>Su, Yan ; Gao, Xingfa ; Zhao, Jijun</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c439t-a1d2d549233dd7a44bc47778867a230e80ace971e3796303b7b628edd1b3a1cb3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Barriers</topic><topic>Carbon</topic><topic>Cross-disciplinary physics: materials science; rheology</topic><topic>Decarboxylation</topic><topic>Density functional theory</topic><topic>Exact sciences and technology</topic><topic>Fullerenes and related materials; diamonds, graphite</topic><topic>Graphene</topic><topic>Materials science</topic><topic>Oxides</topic><topic>Physics</topic><topic>Reaction mechanisms</topic><topic>Reduction (chemical)</topic><topic>Specific materials</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Su, Yan</creatorcontrib><creatorcontrib>Gao, Xingfa</creatorcontrib><creatorcontrib>Zhao, Jijun</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Carbon (New York)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Su, Yan</au><au>Gao, Xingfa</au><au>Zhao, Jijun</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Reaction mechanisms of graphene oxide chemical reduction by sulfur-containing compounds</atitle><jtitle>Carbon (New York)</jtitle><date>2014-02-01</date><risdate>2014</risdate><volume>67</volume><spage>146</spage><epage>155</epage><pages>146-155</pages><issn>0008-6223</issn><eissn>1873-3891</eissn><coden>CRBNAH</coden><abstract>We used density functional theory to study the reaction mechanisms of chemical reduction of graphene oxide (GO) by the sulfur-containing compounds HSO3− and H2SO3. We studied the reaction energy profiles for the following reactions: dehydroxylation of GO with one and two hydroxyl groups, de-epoxidation of GO with one or two epoxy groups and decarboxylation and decarbonylation of GO with carboxyl and carbonyl groups. We found that hydroxyl and epoxide groups could be easily reduced because of the lower energy barriers, whereas decarboxylation and decarbonylation reactions are not kinetically and thermodynamically easy because of the higher energy barriers. These reaction mechanisms at the atomistic level are not only supported by Chen’s experimental results [J. Phys. Chem. C 2010, 114, 19885], but are also beneficial for the development of new agents that could efficiently reduce GO.</abstract><cop>Kidlington</cop><pub>Elsevier Ltd</pub><doi>10.1016/j.carbon.2013.09.073</doi><tpages>10</tpages></addata></record> |
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subjects | Barriers Carbon Cross-disciplinary physics: materials science rheology Decarboxylation Density functional theory Exact sciences and technology Fullerenes and related materials diamonds, graphite Graphene Materials science Oxides Physics Reaction mechanisms Reduction (chemical) Specific materials |
title | Reaction mechanisms of graphene oxide chemical reduction by sulfur-containing compounds |
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