CO₂ Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis

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Article discussing research on CO₂ reduction on transition metal (Fe, Co, Ni, and Cu) surfaces and a comparison with homogeneous catalysis.

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8 p.

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Liu, Cong; Cundari, Thomas R., 1964- & Wilson, Angela K. February 22, 2012.

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Article discussing research on CO₂ reduction on transition metal (Fe, Co, Ni, and Cu) surfaces and a comparison with homogeneous catalysis.

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8 p.

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Reprinted with permission from the Journal of Physical Chemistry C. Copyright 2012 American Chemistry Society.

Abstract: Reduction of CO₂ to CO on Fe, Co, Ni, and Cu surfaces has been studied using density functional theory (DFT) methods. Three reaction steps were studied: (a) adsorption of CO₂ (M + CO₂/M) (M = transition metal surface), (b) decomposition of CO₂ (CO₂/M = (CO + O)/M), and (c) desorption of CO ((CO + O)/M = O/M + CO). Binding energies and reaction energies were calculated using the generalized gradient approximation (GGA) via the Perdew-Burke-Ernzerhof (PBE) functional. Calculations show an interesting trend for reaction energies and total reaction barriers, as a function of metal: from Fe to Cu, reactions tend to be less exergonic; the metals earlier in the 3d series have lower total barriers for CO₂ reduction. However, "overbinding" of CO₂ on Fe causes a thermodynamic sink on the reaction coordinate, and Co and Ni are more favorable in terms of a smaller fluctuation in reaction energies/barriers for these elementary catalytic steps. A Brønsted-Evans-Polanyi (BEP) relationship was analyzed for C-O bond scission of CO₂ on the metal surfaces. Heterogeneous catalysis is also compared with the homogeneous models using transition metal β-diketiminato complexes, showing that both heterogeneous and homogeneous catalysis of CO₂ reduction display the same energetic trend as a function of metal.

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  • Journal of Physical Chemistry C, 2012, Washington DC: American Chemical Society, pp. 5681-5688

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  • Publication Title: Journal of Physical Chemistry C
  • Volume: 116
  • Issue: 9
  • Page Start: 5681
  • Page End: 5688
  • Peer Reviewed: Yes

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  • February 22, 2012

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  • Oct. 9, 2012, 10:02 a.m.

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  • May 12, 2014, 3:21 p.m.

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Liu, Cong; Cundari, Thomas R., 1964- & Wilson, Angela K. CO₂ Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis, article, February 22, 2012; [Washington, DC]. (digital.library.unt.edu/ark:/67531/metadc107801/: accessed June 24, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.