Theoretical study of carbon dioxide activation by metals (Co, Cu, Ni) supported on activated carbon
The activation of carbon dioxide (CO 2 ) by catalytic systems comprising a transition metal (Co, Cu,Ni) on an activated carbon (AC) support was investigated using a combination of different theoretical calculation methods: Monte Carlo simulation, DFT and DFT-D, molecular dynamics (MD), and a climbin...
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| Veröffentlicht in: | Journal of molecular modeling 2015-12, Vol.21 (12), p.322-322, Article 322 |
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| container_issue | 12 |
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| container_title | Journal of molecular modeling |
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| creator | Ha, Nguyen Ngoc Ha, Nguyen Thi Thu Van Khu, Le Cam, Le Minh |
| description | The activation of carbon dioxide (CO
2
) by catalytic systems comprising a transition metal (Co, Cu,Ni) on an activated carbon (AC) support was investigated using a combination of different theoretical calculation methods: Monte Carlo simulation, DFT and DFT-D, molecular dynamics (MD), and a climbing image nudged elastic band (CI-NEB) method. The results obtained indicate that CO
2
is easily adsorbed by AC or MAC (M: Cu, Co, Ni). The results also showed that the process of adsorbing CO
2
does not involve a transition state, and that NiAC and CoAC are the most effective of the MAC catalysts at adsorbing CO
2
. Adsorption on NiAC led to the strongest activation of the C–O bond, while adsorption on CuAC led to the weakest activation.
Graphical Abstract
Models of CO
2
activation on:
a
)- activated carbon;
b
)- metal supported activated carbon (M-AC), where M: Co, Cu, Ni |
| doi_str_mv | 10.1007/s00894-015-2864-1 |
| format | Article |
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2
) by catalytic systems comprising a transition metal (Co, Cu,Ni) on an activated carbon (AC) support was investigated using a combination of different theoretical calculation methods: Monte Carlo simulation, DFT and DFT-D, molecular dynamics (MD), and a climbing image nudged elastic band (CI-NEB) method. The results obtained indicate that CO
2
is easily adsorbed by AC or MAC (M: Cu, Co, Ni). The results also showed that the process of adsorbing CO
2
does not involve a transition state, and that NiAC and CoAC are the most effective of the MAC catalysts at adsorbing CO
2
. Adsorption on NiAC led to the strongest activation of the C–O bond, while adsorption on CuAC led to the weakest activation.
Graphical Abstract
Models of CO
2
activation on:
a
)- activated carbon;
b
)- metal supported activated carbon (M-AC), where M: Co, Cu, Ni</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-015-2864-1</identifier><identifier>PMID: 26637187</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Molecular Medicine ; Original Paper ; Theoretical and Computational Chemistry</subject><ispartof>Journal of molecular modeling, 2015-12, Vol.21 (12), p.322-322, Article 322</ispartof><rights>Springer-Verlag Berlin Heidelberg 2015</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c344t-249d5042f3a5479e5d1ed6ad34946893b5b4d72c0a5eb60ca604eb445fb407d63</citedby><cites>FETCH-LOGICAL-c344t-249d5042f3a5479e5d1ed6ad34946893b5b4d72c0a5eb60ca604eb445fb407d63</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/s00894-015-2864-1$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-015-2864-1$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/26637187$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Ha, Nguyen Ngoc</creatorcontrib><creatorcontrib>Ha, Nguyen Thi Thu</creatorcontrib><creatorcontrib>Van Khu, Le</creatorcontrib><creatorcontrib>Cam, Le Minh</creatorcontrib><title>Theoretical study of carbon dioxide activation by metals (Co, Cu, Ni) supported on activated carbon</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><addtitle>J Mol Model</addtitle><description>The activation of carbon dioxide (CO
2
) by catalytic systems comprising a transition metal (Co, Cu,Ni) on an activated carbon (AC) support was investigated using a combination of different theoretical calculation methods: Monte Carlo simulation, DFT and DFT-D, molecular dynamics (MD), and a climbing image nudged elastic band (CI-NEB) method. The results obtained indicate that CO
2
is easily adsorbed by AC or MAC (M: Cu, Co, Ni). The results also showed that the process of adsorbing CO
2
does not involve a transition state, and that NiAC and CoAC are the most effective of the MAC catalysts at adsorbing CO
2
. Adsorption on NiAC led to the strongest activation of the C–O bond, while adsorption on CuAC led to the weakest activation.
Graphical Abstract
Models of CO
2
activation on:
a
)- activated carbon;
b
)- metal supported activated carbon (M-AC), where M: Co, Cu, Ni</description><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Molecular Medicine</subject><subject>Original Paper</subject><subject>Theoretical and Computational Chemistry</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><recordid>eNp9kF1LwzAUhoMobsz9AG8klxNWPUmTtL2U4hcMvZnXIU1S7eiWmrTi_r0ZnV56dcjJ8z5wXoQuCdwQgOw2AOQFS4DwhOaCJeQETaFgecKBpqdoSgSBhBYMJmgewgYACOWCU3qOJlSINCN5NkV6_WGdt32jVYtDP5g9djXWylduh03jvhtjsdJ986X6Jq6qPd7aXrUBL0q3xOWwxC_NNQ5D1znfW4Mjc8TjY_RcoLM6Juz8OGfo7eF-XT4lq9fH5_JuleiUsT6hrDAcGK1TxVlWWG6INUKZlBVM5EVa8YqZjGpQ3FYCtBLAbMUYrysGmRHpDC1Gb-fd52BDL7dN0LZt1c66IUiSRY8oCKERJSOqvQvB21p2vtkqv5cE5KFeOdYrY73yUK8kMXN11A_V1pq_xG-ZEaAjEOLX7t16uXGD38WT_7H-ALRIhFY</recordid><startdate>20151201</startdate><enddate>20151201</enddate><creator>Ha, Nguyen Ngoc</creator><creator>Ha, Nguyen Thi Thu</creator><creator>Van Khu, Le</creator><creator>Cam, Le Minh</creator><general>Springer Berlin Heidelberg</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20151201</creationdate><title>Theoretical study of carbon dioxide activation by metals (Co, Cu, Ni) supported on activated carbon</title><author>Ha, Nguyen Ngoc ; Ha, Nguyen Thi Thu ; Van Khu, Le ; Cam, Le Minh</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c344t-249d5042f3a5479e5d1ed6ad34946893b5b4d72c0a5eb60ca604eb445fb407d63</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2015</creationdate><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Molecular Medicine</topic><topic>Original Paper</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ha, Nguyen Ngoc</creatorcontrib><creatorcontrib>Ha, Nguyen Thi Thu</creatorcontrib><creatorcontrib>Van Khu, Le</creatorcontrib><creatorcontrib>Cam, Le Minh</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ha, Nguyen Ngoc</au><au>Ha, Nguyen Thi Thu</au><au>Van Khu, Le</au><au>Cam, Le Minh</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical study of carbon dioxide activation by metals (Co, Cu, Ni) supported on activated carbon</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><addtitle>J Mol Model</addtitle><date>2015-12-01</date><risdate>2015</risdate><volume>21</volume><issue>12</issue><spage>322</spage><epage>322</epage><pages>322-322</pages><artnum>322</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>The activation of carbon dioxide (CO
2
) by catalytic systems comprising a transition metal (Co, Cu,Ni) on an activated carbon (AC) support was investigated using a combination of different theoretical calculation methods: Monte Carlo simulation, DFT and DFT-D, molecular dynamics (MD), and a climbing image nudged elastic band (CI-NEB) method. The results obtained indicate that CO
2
is easily adsorbed by AC or MAC (M: Cu, Co, Ni). The results also showed that the process of adsorbing CO
2
does not involve a transition state, and that NiAC and CoAC are the most effective of the MAC catalysts at adsorbing CO
2
. Adsorption on NiAC led to the strongest activation of the C–O bond, while adsorption on CuAC led to the weakest activation.
Graphical Abstract
Models of CO
2
activation on:
a
)- activated carbon;
b
)- metal supported activated carbon (M-AC), where M: Co, Cu, Ni</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><pmid>26637187</pmid><doi>10.1007/s00894-015-2864-1</doi><tpages>1</tpages></addata></record> |
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| subjects | Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Molecular Medicine Original Paper Theoretical and Computational Chemistry |
| title | Theoretical study of carbon dioxide activation by metals (Co, Cu, Ni) supported on activated carbon |
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