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CO2 stability on the Ni low-index surfaces: van der Waals corrected DFT analysis

Paper ID Volume ID Publish Year Pages File Format Full-Text
49564 46753 2016 6 PDF Available
Title
CO2 stability on the Ni low-index surfaces: van der Waals corrected DFT analysis
Abstract

•Van der Waals corrected DFT calculations were carried out.•Adsorption and decomposition of CO2 on the Ni low-indexed surfaces were studied.•Dispersive interaction remarkably increases stability of CO2 adsorbed on Ni surfaces.•Potential energy diagrams for the Ni low-indexed surfaces were created.

Carbon dioxide stability on the nickel low-index surfaces has been studied by means of van der Waals corrected spin-polarized density functional theory. A number of possible CO2/Nisurface conformations with negative adsorption energy were identified. The partial density of states combined with the effective bond order results indicate significant activation of the CO bond by enhanced charge transfer and shift of the antibonding molecular orbital below the Fermi level. On the basis of the potential energy diagrams, high mobility of CO2δ − moiety on the Ni low-index surfaces and thermodynamic preference for decomposition of CO2 to surface bound CO and O were predicted. The Ni(100) surface was found to be the most efficient in terms of CO2 conversion to CO and O.

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Keywords
Heterogeneous catalysis; Adsorption; Decomposition; Nickel; CO2; DFT
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CO2 stability on the Ni low-index surfaces: van der Waals corrected DFT analysis
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Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Communications - Volume 80, 5 May 2016, Pages 33–38
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
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Full-text PDF Download
Online Support
Any Questions? feel free to contact us