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 |
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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 |
format | Article |
fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_3153644154</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2892272437</sourcerecordid><originalsourceid>FETCH-LOGICAL-c336t-a25cd1792f86c649cf1b601f380279b425d36f444b36fc09180543fdde4e88033</originalsourceid><addsrcrecordid>eNqFkE9LAzEQxYMoWGq_gKcFL16iM_m3yVGKWqHQg3oOaTZbWra7Ndk99NubuoLgQWHgDcPvPZhHyDXCHQKU9wlAG0GBcQqyLBXFMzIBIzSV-XZOJqgQKDMCLskspR0AIJNKMjYhZr5iRQzV4Ptt1-bNjUueV0-r7hCqonVt590mpMKlwrveNcfUpytyUbsmhdm3Tsn70-PbfEGXq-eX-cOSes5VTx2TvsLSsForr4TxNa4VYM01sNKsBZMVV7UQYp3Fg0ENUvC6qoIIWgPnU3I75h5i9zGE1Nv9NvnQNK4N3ZAsR8mVEJhd_6FMG8ZKJniZ0Ztf6K4bYpsfOVECEAWeKDZSPnYpxVDbQ9zuXTxaBHvq3o7d29yz_ereYjbx0ZQy3G5C_In-w_UJlmKDIg</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2894011417</pqid></control><display><type>article</type><title>CO2 reduction reaction on Sc-doped nanocages as catalysts</title><source>SpringerLink Journals</source><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</creator><creatorcontrib>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</creatorcontrib><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><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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source | SpringerLink Journals |
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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