CO2 reduction reaction on Sc-doped nanocages as catalysts

Context The catalytic ability of Sc-doped C 46 and Sc-doped Al 23 P 23 as catalysts of CO 2 -RR to create the CH 4 and CH 3 OH is investigated. The mechanisms of CO 2 -RR are examined by theoretical methods and Δ G reaction of reaction steps of CO 2 -RR mechanisms are calculated. The overpotential o...

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Veröffentlicht in:Journal of molecular modeling 2023-12, Vol.29 (12), p.381-381, Article 381
Hauptverfasser: Ali, Eyhab, Sayah, Mohammed Abdulkadhim, Dawood, Ahmed Abd Al-Sattar, Hamoody, Abdul-hameed M, Hamoodah, Zainab Jamal, Ramadan, Montather F., Abbas, Hussein Abdullah, Alawadi, Ahmed, Alsalamy, Ali, Abbass, Rathab
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container_end_page 381
container_issue 12
container_start_page 381
container_title Journal of molecular modeling
container_volume 29
creator Ali, Eyhab
Sayah, Mohammed Abdulkadhim
Dawood, Ahmed Abd Al-Sattar
Hamoody, Abdul-hameed M
Hamoodah, Zainab Jamal
Ramadan, Montather F.
Abbas, Hussein Abdullah
Alawadi, Ahmed
Alsalamy, Ali
Abbass, Rathab
description Context The catalytic ability of Sc-doped C 46 and Sc-doped Al 23 P 23 as catalysts of CO 2 -RR to create the CH 4 and CH 3 OH is investigated. The mechanisms of CO 2 -RR are examined by theoretical methods and Δ G reaction of reaction steps of CO 2 -RR mechanisms are calculated. The overpotential of CH 4 and CH 3 OH production on Sc-doped C 46 and Sc-doped Al 23 P 23 is calculated. The Sc atoms of Sc-doped C 46 and Sc-doped Al 23 P 23 can adsorb the CO 2 molecule as the first step of CO 2 -RR. The CH 4 is produced from hydrogenation of *CH 3 O and the *CO → *CHO reaction step is the rate limiting step for CH 4 production. The CH 3 OH can be formed on Sc-doped C 46 and Sc-doped Al 23 P 23 by *CO → *CHO → *CH 2 O → *CH 3 O → CH 3 OH mechanism and HCOOH → *CHO → *CH 2 O → *CH 3 O → CH 3 OH mechanism. The Sc-C 46 and Sc-Al 23 P 23 can catalyze the CO 2 -RR to produce the CH 4 and CH 3 OH by acceptable mechanisms. Methods Here, the structures are optimized by PW91PW91/6-311+G (2d, 2p) and M06-2X/cc-pVQZ methods in GAMESS software. The frequencies of nanocages and their complexes with species of CO 2 -RR are investigated by mentioned methods. The transition state of each reaction step of CO 2 -RR is searched by Berny method to find the CO 2 -RR intermediates. The ∆ E adsorption of intermediates of CO 2 -RR on surfaces of nanocages is calculated and the ∆ G reaction of reaction steps of CO 2 -RR is calculated.
doi_str_mv 10.1007/s00894-023-05776-1
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The mechanisms of CO 2 -RR are examined by theoretical methods and Δ G reaction of reaction steps of CO 2 -RR mechanisms are calculated. The overpotential of CH 4 and CH 3 OH production on Sc-doped C 46 and Sc-doped Al 23 P 23 is calculated. The Sc atoms of Sc-doped C 46 and Sc-doped Al 23 P 23 can adsorb the CO 2 molecule as the first step of CO 2 -RR. The CH 4 is produced from hydrogenation of *CH 3 O and the *CO → *CHO reaction step is the rate limiting step for CH 4 production. The CH 3 OH can be formed on Sc-doped C 46 and Sc-doped Al 23 P 23 by *CO → *CHO → *CH 2 O → *CH 3 O → CH 3 OH mechanism and HCOOH → *CHO → *CH 2 O → *CH 3 O → CH 3 OH mechanism. The Sc-C 46 and Sc-Al 23 P 23 can catalyze the CO 2 -RR to produce the CH 4 and CH 3 OH by acceptable mechanisms. Methods Here, the structures are optimized by PW91PW91/6-311+G (2d, 2p) and M06-2X/cc-pVQZ methods in GAMESS software. The frequencies of nanocages and their complexes with species of CO 2 -RR are investigated by mentioned methods. The transition state of each reaction step of CO 2 -RR is searched by Berny method to find the CO 2 -RR intermediates. The ∆ E adsorption of intermediates of CO 2 -RR on surfaces of nanocages is calculated and the ∆ G reaction of reaction steps of CO 2 -RR is calculated.</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-023-05776-1</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Carbon dioxide ; Catalysts ; Characterization and Evaluation of Materials ; Chemical reduction ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; computer software ; hydrogenation ; Mathematical analysis ; Methane ; Molecular Medicine ; Original Paper ; Scandium ; species ; Theoretical and Computational Chemistry</subject><ispartof>Journal of molecular modeling, 2023-12, Vol.29 (12), p.381-381, Article 381</ispartof><rights>The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c336t-a25cd1792f86c649cf1b601f380279b425d36f444b36fc09180543fdde4e88033</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/s00894-023-05776-1$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-023-05776-1$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Ali, Eyhab</creatorcontrib><creatorcontrib>Sayah, Mohammed Abdulkadhim</creatorcontrib><creatorcontrib>Dawood, Ahmed Abd Al-Sattar</creatorcontrib><creatorcontrib>Hamoody, Abdul-hameed M</creatorcontrib><creatorcontrib>Hamoodah, Zainab Jamal</creatorcontrib><creatorcontrib>Ramadan, Montather F.</creatorcontrib><creatorcontrib>Abbas, Hussein Abdullah</creatorcontrib><creatorcontrib>Alawadi, Ahmed</creatorcontrib><creatorcontrib>Alsalamy, Ali</creatorcontrib><creatorcontrib>Abbass, Rathab</creatorcontrib><title>CO2 reduction reaction on Sc-doped nanocages as catalysts</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><description>Context The catalytic ability of Sc-doped C 46 and Sc-doped Al 23 P 23 as catalysts of CO 2 -RR to create the CH 4 and CH 3 OH is investigated. The mechanisms of CO 2 -RR are examined by theoretical methods and Δ G reaction of reaction steps of CO 2 -RR mechanisms are calculated. The overpotential of CH 4 and CH 3 OH production on Sc-doped C 46 and Sc-doped Al 23 P 23 is calculated. The Sc atoms of Sc-doped C 46 and Sc-doped Al 23 P 23 can adsorb the CO 2 molecule as the first step of CO 2 -RR. The CH 4 is produced from hydrogenation of *CH 3 O and the *CO → *CHO reaction step is the rate limiting step for CH 4 production. The CH 3 OH can be formed on Sc-doped C 46 and Sc-doped Al 23 P 23 by *CO → *CHO → *CH 2 O → *CH 3 O → CH 3 OH mechanism and HCOOH → *CHO → *CH 2 O → *CH 3 O → CH 3 OH mechanism. The Sc-C 46 and Sc-Al 23 P 23 can catalyze the CO 2 -RR to produce the CH 4 and CH 3 OH by acceptable mechanisms. Methods Here, the structures are optimized by PW91PW91/6-311+G (2d, 2p) and M06-2X/cc-pVQZ methods in GAMESS software. The frequencies of nanocages and their complexes with species of CO 2 -RR are investigated by mentioned methods. The transition state of each reaction step of CO 2 -RR is searched by Berny method to find the CO 2 -RR intermediates. The ∆ E adsorption of intermediates of CO 2 -RR on surfaces of nanocages is calculated and the ∆ G reaction of reaction steps of CO 2 -RR is calculated.</description><subject>Carbon dioxide</subject><subject>Catalysts</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemical reduction</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>computer software</subject><subject>hydrogenation</subject><subject>Mathematical analysis</subject><subject>Methane</subject><subject>Molecular Medicine</subject><subject>Original Paper</subject><subject>Scandium</subject><subject>species</subject><subject>Theoretical and Computational Chemistry</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNqFkE9LAzEQxYMoWGq_gKcFL16iM_m3yVGKWqHQg3oOaTZbWra7Ndk99NubuoLgQWHgDcPvPZhHyDXCHQKU9wlAG0GBcQqyLBXFMzIBIzSV-XZOJqgQKDMCLskspR0AIJNKMjYhZr5iRQzV4Ptt1-bNjUueV0-r7hCqonVt590mpMKlwrveNcfUpytyUbsmhdm3Tsn70-PbfEGXq-eX-cOSes5VTx2TvsLSsForr4TxNa4VYM01sNKsBZMVV7UQYp3Fg0ENUvC6qoIIWgPnU3I75h5i9zGE1Nv9NvnQNK4N3ZAsR8mVEJhd_6FMG8ZKJniZ0Ztf6K4bYpsfOVECEAWeKDZSPnYpxVDbQ9zuXTxaBHvq3o7d29yz_ereYjbx0ZQy3G5C_In-w_UJlmKDIg</recordid><startdate>20231201</startdate><enddate>20231201</enddate><creator>Ali, Eyhab</creator><creator>Sayah, Mohammed Abdulkadhim</creator><creator>Dawood, Ahmed Abd Al-Sattar</creator><creator>Hamoody, Abdul-hameed M</creator><creator>Hamoodah, Zainab Jamal</creator><creator>Ramadan, Montather F.</creator><creator>Abbas, Hussein Abdullah</creator><creator>Alawadi, Ahmed</creator><creator>Alsalamy, Ali</creator><creator>Abbass, Rathab</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7S9</scope><scope>L.6</scope></search><sort><creationdate>20231201</creationdate><title>CO2 reduction reaction on Sc-doped nanocages as catalysts</title><author>Ali, Eyhab ; Sayah, Mohammed Abdulkadhim ; Dawood, Ahmed Abd Al-Sattar ; Hamoody, Abdul-hameed M ; Hamoodah, Zainab Jamal ; Ramadan, Montather F. ; Abbas, Hussein Abdullah ; Alawadi, Ahmed ; Alsalamy, Ali ; Abbass, Rathab</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c336t-a25cd1792f86c649cf1b601f380279b425d36f444b36fc09180543fdde4e88033</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Carbon dioxide</topic><topic>Catalysts</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemical reduction</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>computer software</topic><topic>hydrogenation</topic><topic>Mathematical analysis</topic><topic>Methane</topic><topic>Molecular Medicine</topic><topic>Original Paper</topic><topic>Scandium</topic><topic>species</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ali, Eyhab</creatorcontrib><creatorcontrib>Sayah, Mohammed Abdulkadhim</creatorcontrib><creatorcontrib>Dawood, Ahmed Abd Al-Sattar</creatorcontrib><creatorcontrib>Hamoody, Abdul-hameed M</creatorcontrib><creatorcontrib>Hamoodah, Zainab Jamal</creatorcontrib><creatorcontrib>Ramadan, Montather F.</creatorcontrib><creatorcontrib>Abbas, Hussein Abdullah</creatorcontrib><creatorcontrib>Alawadi, Ahmed</creatorcontrib><creatorcontrib>Alsalamy, Ali</creatorcontrib><creatorcontrib>Abbass, Rathab</creatorcontrib><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>AGRICOLA</collection><collection>AGRICOLA - Academic</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ali, Eyhab</au><au>Sayah, Mohammed Abdulkadhim</au><au>Dawood, Ahmed Abd Al-Sattar</au><au>Hamoody, Abdul-hameed M</au><au>Hamoodah, Zainab Jamal</au><au>Ramadan, Montather F.</au><au>Abbas, Hussein Abdullah</au><au>Alawadi, Ahmed</au><au>Alsalamy, Ali</au><au>Abbass, Rathab</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>CO2 reduction reaction on Sc-doped nanocages as catalysts</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><date>2023-12-01</date><risdate>2023</risdate><volume>29</volume><issue>12</issue><spage>381</spage><epage>381</epage><pages>381-381</pages><artnum>381</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>Context The catalytic ability of Sc-doped C 46 and Sc-doped Al 23 P 23 as catalysts of CO 2 -RR to create the CH 4 and CH 3 OH is investigated. The mechanisms of CO 2 -RR are examined by theoretical methods and Δ G reaction of reaction steps of CO 2 -RR mechanisms are calculated. The overpotential of CH 4 and CH 3 OH production on Sc-doped C 46 and Sc-doped Al 23 P 23 is calculated. The Sc atoms of Sc-doped C 46 and Sc-doped Al 23 P 23 can adsorb the CO 2 molecule as the first step of CO 2 -RR. The CH 4 is produced from hydrogenation of *CH 3 O and the *CO → *CHO reaction step is the rate limiting step for CH 4 production. The CH 3 OH can be formed on Sc-doped C 46 and Sc-doped Al 23 P 23 by *CO → *CHO → *CH 2 O → *CH 3 O → CH 3 OH mechanism and HCOOH → *CHO → *CH 2 O → *CH 3 O → CH 3 OH mechanism. The Sc-C 46 and Sc-Al 23 P 23 can catalyze the CO 2 -RR to produce the CH 4 and CH 3 OH by acceptable mechanisms. Methods Here, the structures are optimized by PW91PW91/6-311+G (2d, 2p) and M06-2X/cc-pVQZ methods in GAMESS software. The frequencies of nanocages and their complexes with species of CO 2 -RR are investigated by mentioned methods. The transition state of each reaction step of CO 2 -RR is searched by Berny method to find the CO 2 -RR intermediates. The ∆ E adsorption of intermediates of CO 2 -RR on surfaces of nanocages is calculated and the ∆ G reaction of reaction steps of CO 2 -RR is calculated.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s00894-023-05776-1</doi><tpages>1</tpages></addata></record>
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subjects Carbon dioxide
Catalysts
Characterization and Evaluation of Materials
Chemical reduction
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
computer software
hydrogenation
Mathematical analysis
Methane
Molecular Medicine
Original Paper
Scandium
species
Theoretical and Computational Chemistry
title CO2 reduction reaction on Sc-doped nanocages as catalysts
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