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Silicon-, Nitrogen-Doped Single-Walled Carbon Nanotubes as Oxygen Reduction Reaction Catalysts
Single-walled carbon nanotubes doped with silicon and nitrogen atoms, SiС 138 N 4 and SiC 137 N 6 , were studied at the DFT ωB97XD/DGDZVP level. Analysis of the atomic charges allowed determination of the most probable sites of oxygen adsorption, namely, the silicon atom in the N x ( x = 3 and 4) en...
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| Published in: | Russian journal of general chemistry 2022-11, Vol.92 (11), p.2458-2464 |
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| Main Authors: | , |
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| Language: | English |
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| container_end_page | 2464 |
| container_issue | 11 |
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| container_title | Russian journal of general chemistry |
| container_volume | 92 |
| creator | Kuzmin, A. V. Shainyan, B. A. |
| description | Single-walled carbon nanotubes doped with silicon and nitrogen atoms, SiС
138
N
4
and SiC
137
N
6
, were studied at the DFT ωB97XD/DGDZVP level. Analysis of the atomic charges allowed determination of the most probable sites of oxygen adsorption, namely, the silicon atom in the N
x
(
x
= 3 and 4) environment and the C=C bond near the SiN
x
fragment. The free energy profiles of the oxygen electroreduction reaction in acidic and alkaline media on the active sites of model catalysts were obtained. It was found that the silicon-, nitrogen-doped carbon nanotubes with the silicon atom in the center of a planar SiN
4
fragment can show superior catalytic properties due to the activation of the carbon atoms adjacent to this fragment. |
| doi_str_mv | 10.1134/S1070363222110305 |
| format | article |
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138
N
4
and SiC
137
N
6
, were studied at the DFT ωB97XD/DGDZVP level. Analysis of the atomic charges allowed determination of the most probable sites of oxygen adsorption, namely, the silicon atom in the N
x
(
x
= 3 and 4) environment and the C=C bond near the SiN
x
fragment. The free energy profiles of the oxygen electroreduction reaction in acidic and alkaline media on the active sites of model catalysts were obtained. It was found that the silicon-, nitrogen-doped carbon nanotubes with the silicon atom in the center of a planar SiN
4
fragment can show superior catalytic properties due to the activation of the carbon atoms adjacent to this fragment.</description><identifier>ISSN: 1070-3632</identifier><identifier>EISSN: 1608-3350</identifier><identifier>DOI: 10.1134/S1070363222110305</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Catalysts ; Chemical reduction ; Chemistry ; Chemistry and Materials Science ; Chemistry/Food Science ; Free energy ; Nanotubes ; Nitrogen ; Nitrogen atoms ; Olefins ; Oxygen reduction reactions ; Silicon ; Single wall carbon nanotubes</subject><ispartof>Russian journal of general chemistry, 2022-11, Vol.92 (11), p.2458-2464</ispartof><rights>Pleiades Publishing, Ltd. 2022</rights><rights>COPYRIGHT 2022 Springer</rights><rights>Pleiades Publishing, Ltd. 2022.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c307t-3c6ea8b05dc57c6796f3dd1f0e62a129ca22e05c0f12ef44d613b88bbc31dd723</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Kuzmin, A. V.</creatorcontrib><creatorcontrib>Shainyan, B. A.</creatorcontrib><title>Silicon-, Nitrogen-Doped Single-Walled Carbon Nanotubes as Oxygen Reduction Reaction Catalysts</title><title>Russian journal of general chemistry</title><addtitle>Russ J Gen Chem</addtitle><description>Single-walled carbon nanotubes doped with silicon and nitrogen atoms, SiС
138
N
4
and SiC
137
N
6
, were studied at the DFT ωB97XD/DGDZVP level. Analysis of the atomic charges allowed determination of the most probable sites of oxygen adsorption, namely, the silicon atom in the N
x
(
x
= 3 and 4) environment and the C=C bond near the SiN
x
fragment. The free energy profiles of the oxygen electroreduction reaction in acidic and alkaline media on the active sites of model catalysts were obtained. It was found that the silicon-, nitrogen-doped carbon nanotubes with the silicon atom in the center of a planar SiN
4
fragment can show superior catalytic properties due to the activation of the carbon atoms adjacent to this fragment.</description><subject>Catalysts</subject><subject>Chemical reduction</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Chemistry/Food Science</subject><subject>Free energy</subject><subject>Nanotubes</subject><subject>Nitrogen</subject><subject>Nitrogen atoms</subject><subject>Olefins</subject><subject>Oxygen reduction reactions</subject><subject>Silicon</subject><subject>Single wall carbon nanotubes</subject><issn>1070-3632</issn><issn>1608-3350</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNp1kF1LwzAUhoMoOD9-gHcFb808J2nT7nLMTxgbOMU7S5qkpaNrZtKC-_emVPBCJBd5c877nBxeQq4Qpog8vt0gpMAFZ4whAofkiExQQEY5T-A46NCmQ_-UnHm_BUAAwSbkY1M3tbItvYlWdedsZVp6Z_dGR5u6rRpD32XThNdCusK20Uq2tusL4yPpo_XXIdijF6N71dV2UHIUC9nJ5uA7f0FOStl4c_lzn5O3h_vXxRNdrh-fF_MlVRzSjnIljMwKSLRKUiXSmSi51liCEUwimynJmIFEQYnMlHGsBfIiy4pCcdQ6ZfycXI9z985-9sZ3-db2rg1f5ixNYhCIOAuu6eiqZGPyui1t56QKR5vdEIIp61CfpxwAYsQkADgCylnvnSnzvat30h1yhHzIPf-Te2DYyPjgbSvjflf5H_oG18-DeA</recordid><startdate>20221101</startdate><enddate>20221101</enddate><creator>Kuzmin, A. V.</creator><creator>Shainyan, B. A.</creator><general>Pleiades Publishing</general><general>Springer</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20221101</creationdate><title>Silicon-, Nitrogen-Doped Single-Walled Carbon Nanotubes as Oxygen Reduction Reaction Catalysts</title><author>Kuzmin, A. V. ; Shainyan, B. A.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c307t-3c6ea8b05dc57c6796f3dd1f0e62a129ca22e05c0f12ef44d613b88bbc31dd723</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Catalysts</topic><topic>Chemical reduction</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Chemistry/Food Science</topic><topic>Free energy</topic><topic>Nanotubes</topic><topic>Nitrogen</topic><topic>Nitrogen atoms</topic><topic>Olefins</topic><topic>Oxygen reduction reactions</topic><topic>Silicon</topic><topic>Single wall carbon nanotubes</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kuzmin, A. V.</creatorcontrib><creatorcontrib>Shainyan, B. A.</creatorcontrib><collection>CrossRef</collection><jtitle>Russian journal of general chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kuzmin, A. V.</au><au>Shainyan, B. A.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Silicon-, Nitrogen-Doped Single-Walled Carbon Nanotubes as Oxygen Reduction Reaction Catalysts</atitle><jtitle>Russian journal of general chemistry</jtitle><stitle>Russ J Gen Chem</stitle><date>2022-11-01</date><risdate>2022</risdate><volume>92</volume><issue>11</issue><spage>2458</spage><epage>2464</epage><pages>2458-2464</pages><issn>1070-3632</issn><eissn>1608-3350</eissn><abstract>Single-walled carbon nanotubes doped with silicon and nitrogen atoms, SiС
138
N
4
and SiC
137
N
6
, were studied at the DFT ωB97XD/DGDZVP level. Analysis of the atomic charges allowed determination of the most probable sites of oxygen adsorption, namely, the silicon atom in the N
x
(
x
= 3 and 4) environment and the C=C bond near the SiN
x
fragment. The free energy profiles of the oxygen electroreduction reaction in acidic and alkaline media on the active sites of model catalysts were obtained. It was found that the silicon-, nitrogen-doped carbon nanotubes with the silicon atom in the center of a planar SiN
4
fragment can show superior catalytic properties due to the activation of the carbon atoms adjacent to this fragment.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S1070363222110305</doi><tpages>7</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1070-3632 |
| ispartof | Russian journal of general chemistry, 2022-11, Vol.92 (11), p.2458-2464 |
| issn | 1070-3632 1608-3350 |
| language | eng |
| recordid | cdi_proquest_journals_2754061119 |
| source | Springer Link |
| subjects | Catalysts Chemical reduction Chemistry Chemistry and Materials Science Chemistry/Food Science Free energy Nanotubes Nitrogen Nitrogen atoms Olefins Oxygen reduction reactions Silicon Single wall carbon nanotubes |
| title | Silicon-, Nitrogen-Doped Single-Walled Carbon Nanotubes as Oxygen Reduction Reaction Catalysts |
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