Bulletin of the Korean Chemical Society

  • 제21권8호
  • /
  • Pages.779-784
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  • 2000
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Adsorption and Dissociation Reaction of Carbon Dioxide on Pt(111) and Fe(111) Surface: MO-study

  • 발행 : 20000800
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초록

Comparing the adsorption properties and dissociation on a Pt(111) iththat ona Fe(111) surface, we have con-sidered seven coordination modes of the adsorbed binding site: $di-${\sigma}$${\Delta}$\mu\pi/\mu$, 1-fbld,2-fold, and 3-fbld sites. On the Pt(111) surface, t he adsorbed binding site of carbon dioxide was strongestat the1-fold site and weakest at the $\pi/\mu-site.$ The adsorbed binding site on the Fe(111) surface was strongest at the di-бsite and weakest at the 3-fold site. We have found that the binding energy at each site that excepted 3-fold on the Fe(111) surface was stronger than the binding energy on the Pt(111) surface and that chemisorbed $CO_2bends$ because of metal mixing with $2\piu${\rightarrow}$6a_1CO_2orbital.$, The dissociation reaction occured in two steps, with an intermediate com-plex composed of atomic oxygen and ${\pi}bonding$ CO forming. The OCO angles of reaction intermediate com-plex structure for the dissociation reaction $were115^{\circ}Con$ the Pt(111), and $117^{\circ}C$ on the Fe(111) surface. We have found that the $CO_2dissociation$ rea11) surface proceeds easily,with an activationenergy about 0.2 eV lower than that on the Pt(111) surface.

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참고문헌

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피인용 문헌

  1. The Adsorptions and Configurations of CO Molecules on W (110) and W (100) Surface: Molecular Orbital Theory vol.25, pp.9, 2000, https://doi.org/10.5012/bkcs.2004.25.9.1314
  2. Adsorbed Carbon Formation and Carbon Hydrogenation for CO2 Methanation on the Ni(111) Surface: ASED-MO Study vol.26, pp.11, 2000, https://doi.org/10.5012/bkcs.2005.26.11.1682
  3. Density Functional Theory and Kinetic Studies of Methanation on Iron Surface vol.111, pp.29, 2000, https://doi.org/10.1021/jp0722206
  4. Density Functional Studies of the Adsorption and Dissociation of CO2 Molecule on Fe(111) Surface vol.26, pp.2, 2000, https://doi.org/10.1021/la9021646
  5. Density Functional Calculations on the Hydrogenation of Carbon Dioxide on Fe(111) and W(111) Surfaces vol.114, pp.2, 2000, https://doi.org/10.1021/jp909428r
  6. Dissociation of CO2 on rhodium nanoclusters (Rh13) in various structures supported on unzipped graphene oxide – a DFT study vol.17, pp.16, 2000, https://doi.org/10.1039/c5cp01121c
  7. Supported Catalysts for CO2 Methanation: A Review vol.7, pp.2, 2017, https://doi.org/10.3390/catal7020059
  8. CO2 and H2 Adsorption and Reaction at Nin/YSZ(111) Interfaces: A Density Functional Theory Study vol.122, pp.34, 2000, https://doi.org/10.1021/acs.jpcc.8b03488