Density functional calculations on the hydrogenation of carbon dioxide on Fe(111) and W(111) surfaces

Han Jung Li, Jia-Jen Ho

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

With quantum-chemical calculations, we investigated the hydrogenation of a CO2 molecule on Fe(111) and W(111) surfaces using the density functional theory (DFT) with the projector-augmented wave (PAW) approach in periodic boundary condition. The structures and geometric parameters of the hydrogenation products, and the potential-energy surfaces, were calculated. It was shown that similar reaction paths for the hydrogenation of CO2 on Fe(111) and W(111) surfaces were found but with disparate energies. The rate-controlling energy barriers from M-CO2 (M ) Fe, W) plus H atom to form formate (HCOO) and carboxyl (COOH) on a Fe(111) surface are 0.37 and 1.69 eV, respectively, but 0.54 and 2.79 eV, respectively, on a W(111) surface. The most probable path for the hydrogenation of a CO2 molecule on either the Fe(111) or W(111) surface is the formation of a formate-vertical structure. To understand the interaction between adsorbates and surfaces, we calculated the Bader charges and analyzed the local densities of states.

Original languageEnglish
Pages (from-to)1194-1200
Number of pages7
JournalJournal of Physical Chemistry C
Volume114
Issue number2
DOIs
Publication statusPublished - 2010 Jan 21

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Carbon Dioxide
Hydrogenation
hydrogenation
Density functional theory
carbon dioxide
Carbon dioxide
formic acid
formates
Potential energy surfaces
Molecules
Energy barriers
Adsorbates
projectors
molecules
Boundary conditions
potential energy
Atoms
boundary conditions
density functional theory
energy

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Density functional calculations on the hydrogenation of carbon dioxide on Fe(111) and W(111) surfaces. / Li, Han Jung; Ho, Jia-Jen.

In: Journal of Physical Chemistry C, Vol. 114, No. 2, 21.01.2010, p. 1194-1200.

Research output: Contribution to journalArticle

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