CO2 adsorption on calcium oxide: An atomic-scale simulation study
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| Title: | CO |
|---|---|
| Authors: | Besson, R.1 Remy.Besson@univ-lille1.fr, Rocha Vargas, M.2,3, Favergeon, L.2 |
| Source: | Surface Science. Feb2012, Vol. 606 Issue 3/4, p490-495. 6p. |
| Subjects: | Lime (Minerals), Adsorption (Chemistry), Density functionals, Simulation methods & models, Thermodynamics, Calcite, Surface chemistry |
| Abstract: | Abstract: We present a detailed study of CO2 adsorption on CaO, by means of atomic-scale simulations relying on Density Functional Theory. Combining ab initio thermodynamics of the CO2 gas phase and a thorough analysis of its interaction with the oxide, we build an orientation-sensitive adsorption model, which demonstrates that low coverage by the gas is expected in a wide range of working conditions, including the domain of stability of CaCO3 calcite. Investigation of the interactions between the adsorbed molecules reinforces this conclusion. Our work thus provides a strong hint that calcite nucleation should occur by a localised mechanism, discarding the possibility of collective surface transformation. [Copyright &y& Elsevier] |
| Copyright of Surface Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 70259954 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: CO<subscript>2</subscript> adsorption on calcium oxide: An atomic-scale simulation study – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Besson%2C+R%2E%22">Besson, R.</searchLink><relatesTo>1</relatesTo><i> Remy.Besson@univ-lille1.fr</i><br /><searchLink fieldCode="AR" term="%22Rocha+Vargas%2C+M%2E%22">Rocha Vargas, M.</searchLink><relatesTo>2,3</relatesTo><br /><searchLink fieldCode="AR" term="%22Favergeon%2C+L%2E%22">Favergeon, L.</searchLink><relatesTo>2</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Surface+Science%22">Surface Science</searchLink>. Feb2012, Vol. 606 Issue 3/4, p490-495. 6p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Lime+%28Minerals%29%22">Lime (Minerals)</searchLink><br /><searchLink fieldCode="DE" term="%22Adsorption+%28Chemistry%29%22">Adsorption (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink><br /><searchLink fieldCode="DE" term="%22Simulation+methods+%26+models%22">Simulation methods & models</searchLink><br /><searchLink fieldCode="DE" term="%22Thermodynamics%22">Thermodynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Calcite%22">Calcite</searchLink><br /><searchLink fieldCode="DE" term="%22Surface+chemistry%22">Surface chemistry</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Abstract: We present a detailed study of CO2 adsorption on CaO, by means of atomic-scale simulations relying on Density Functional Theory. Combining ab initio thermodynamics of the CO2 gas phase and a thorough analysis of its interaction with the oxide, we build an orientation-sensitive adsorption model, which demonstrates that low coverage by the gas is expected in a wide range of working conditions, including the domain of stability of CaCO3 calcite. Investigation of the interactions between the adsorbed molecules reinforces this conclusion. Our work thus provides a strong hint that calcite nucleation should occur by a localised mechanism, discarding the possibility of collective surface transformation. [Copyright &y& Elsevier] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Surface Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.susc.2011.11.016 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 6 StartPage: 490 Subjects: – SubjectFull: Lime (Minerals) Type: general – SubjectFull: Adsorption (Chemistry) Type: general – SubjectFull: Density functionals Type: general – SubjectFull: Simulation methods & models Type: general – SubjectFull: Thermodynamics Type: general – SubjectFull: Calcite Type: general – SubjectFull: Surface chemistry Type: general Titles: – TitleFull: CO2 adsorption on calcium oxide: An atomic-scale simulation study Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Besson, R. – PersonEntity: Name: NameFull: Rocha Vargas, M. – PersonEntity: Name: NameFull: Favergeon, L. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 02 Text: Feb2012 Type: published Y: 2012 Identifiers: – Type: issn-print Value: 00396028 Numbering: – Type: volume Value: 606 – Type: issue Value: 3/4 Titles: – TitleFull: Surface Science Type: main |
| ResultId | 1 |
