First-principles study of the products of CO2 dissociation on nickel-based alloys: Trends in energetics with alloying element.
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| Title: | First-principles study of the products of CO2 dissociation on nickel-based alloys: Trends in energetics with alloying element. |
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| Authors: | Sprowl, Lynza H.1, Adam, Benjamin M.2,3, Tucker, Julie D.2, Árnadóttir, Líney1 Liney.Arnadottir@oregonstate.edu |
| Source: | Surface Science. Nov2018, Vol. 677, p219-231. 13p. |
| Subjects: | Nickel alloys, Carbon dioxide, Dissociation (Chemistry), Metallic surfaces, Corrosion resistant materials |
| Abstract: | Highlights • Ni alloyed with metals in groups ≤ 6 bind atomic O stronger than alloy groups ≥ 7. • Atomic C binds stronger to the (100) than (111) facet of Ni-based alloy surfaces. • Alloying of Ni surfaces has little effect on CO binding. • CO dissociation is more favorable than the Boudouard reaction on Ni-based alloys. Abstract Oxidation and corrosion of nickel and Ni-based alloys are a problem for many industrial applications, such as power plants that use supercritical CO 2 as the working fluid. In supercritical CO 2 environments, CO 2 dissociates on the surface forming adsorbed CO and O, which can oxidize the surface. The adsorbed CO can further breakdown via direct CO dissociation or via the Boudouard reaction to form adsorbed C, which can in turn carburize the surface. Understanding how the adsorbed species interact with different Ni-based alloys can help guide the design of future alloys. The interactions of adsorbed O, C, and CO on the (100) and (111) facets of pure Ni and Ni individually alloyed with Al, Co, Cr, Cu, Fe, Mn, Mo, Nb, Ti, V, and W are examined using density functional theory. We find that the binding of CO is energetically similar across all alloy surfaces and both facets, while O binding varies strongly with different metals added to nickel and C binding varies between the different facets but only slightly for different metals alloyed to nickel. The binding of O is weaker on pure Ni and Ni alloyed with Cu, Co, Fe, Al, or Mn and stronger on Ni alloyed with Nb, Cr, Mo, Ti, V, or W, while the binding of C is weaker on the (111) facet than the (100) facet. The difference in the binding energies of the adsorbates across the different alloy surfaces is due mainly to the ensemble effect, rather than the ligand effect. The thermodynamics of CO breakdown are also studied and we find that the breakdown of CO via direct CO dissociation is endothermic on the (111) facet and exothermic on the (100) facet, with the alloy surfaces that bind O strongly having the most exothermic reaction energies. The breakdown of CO via the Boudouard reaction has similar reaction energies across the different alloy surfaces of a single facet and is endothermic on both facets, with the (111) facet being most endothermic. This comprehensive study presents a summary of the current literature as well as a well-rounded view of the products of CO 2 breakdown on Ni surfaces alloyed with the most common alloying elements used in industrial applications. Graphical abstract Image, graphical abstract [ABSTRACT FROM AUTHOR] |
| 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: 131768032 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: First-principles study of the products of CO2 dissociation on nickel-based alloys: Trends in energetics with alloying element. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Sprowl%2C+Lynza+H%2E%22">Sprowl, Lynza H.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Adam%2C+Benjamin+M%2E%22">Adam, Benjamin M.</searchLink><relatesTo>2,3</relatesTo><br /><searchLink fieldCode="AR" term="%22Tucker%2C+Julie+D%2E%22">Tucker, Julie D.</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Árnadóttir%2C+Líney%22">Árnadóttir, Líney</searchLink><relatesTo>1</relatesTo><i> Liney.Arnadottir@oregonstate.edu</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Surface+Science%22">Surface Science</searchLink>. Nov2018, Vol. 677, p219-231. 13p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Nickel+alloys%22">Nickel alloys</searchLink><br /><searchLink fieldCode="DE" term="%22Carbon+dioxide%22">Carbon dioxide</searchLink><br /><searchLink fieldCode="DE" term="%22Dissociation+%28Chemistry%29%22">Dissociation (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Metallic+surfaces%22">Metallic surfaces</searchLink><br /><searchLink fieldCode="DE" term="%22Corrosion+resistant+materials%22">Corrosion resistant materials</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Highlights • Ni alloyed with metals in groups ≤ 6 bind atomic O stronger than alloy groups ≥ 7. • Atomic C binds stronger to the (100) than (111) facet of Ni-based alloy surfaces. • Alloying of Ni surfaces has little effect on CO binding. • CO dissociation is more favorable than the Boudouard reaction on Ni-based alloys. Abstract Oxidation and corrosion of nickel and Ni-based alloys are a problem for many industrial applications, such as power plants that use supercritical CO 2 as the working fluid. In supercritical CO 2 environments, CO 2 dissociates on the surface forming adsorbed CO and O, which can oxidize the surface. The adsorbed CO can further breakdown via direct CO dissociation or via the Boudouard reaction to form adsorbed C, which can in turn carburize the surface. Understanding how the adsorbed species interact with different Ni-based alloys can help guide the design of future alloys. The interactions of adsorbed O, C, and CO on the (100) and (111) facets of pure Ni and Ni individually alloyed with Al, Co, Cr, Cu, Fe, Mn, Mo, Nb, Ti, V, and W are examined using density functional theory. We find that the binding of CO is energetically similar across all alloy surfaces and both facets, while O binding varies strongly with different metals added to nickel and C binding varies between the different facets but only slightly for different metals alloyed to nickel. The binding of O is weaker on pure Ni and Ni alloyed with Cu, Co, Fe, Al, or Mn and stronger on Ni alloyed with Nb, Cr, Mo, Ti, V, or W, while the binding of C is weaker on the (111) facet than the (100) facet. The difference in the binding energies of the adsorbates across the different alloy surfaces is due mainly to the ensemble effect, rather than the ligand effect. The thermodynamics of CO breakdown are also studied and we find that the breakdown of CO via direct CO dissociation is endothermic on the (111) facet and exothermic on the (100) facet, with the alloy surfaces that bind O strongly having the most exothermic reaction energies. The breakdown of CO via the Boudouard reaction has similar reaction energies across the different alloy surfaces of a single facet and is endothermic on both facets, with the (111) facet being most endothermic. This comprehensive study presents a summary of the current literature as well as a well-rounded view of the products of CO 2 breakdown on Ni surfaces alloyed with the most common alloying elements used in industrial applications. Graphical abstract Image, graphical abstract [ABSTRACT FROM AUTHOR] – 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.2018.06.011 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 13 StartPage: 219 Subjects: – SubjectFull: Nickel alloys Type: general – SubjectFull: Carbon dioxide Type: general – SubjectFull: Dissociation (Chemistry) Type: general – SubjectFull: Metallic surfaces Type: general – SubjectFull: Corrosion resistant materials Type: general Titles: – TitleFull: First-principles study of the products of CO2 dissociation on nickel-based alloys: Trends in energetics with alloying element. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Sprowl, Lynza H. – PersonEntity: Name: NameFull: Adam, Benjamin M. – PersonEntity: Name: NameFull: Tucker, Julie D. – PersonEntity: Name: NameFull: Árnadóttir, Líney IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 11 Text: Nov2018 Type: published Y: 2018 Identifiers: – Type: issn-print Value: 00396028 Numbering: – Type: volume Value: 677 Titles: – TitleFull: Surface Science Type: main |
| ResultId | 1 |
