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

19 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

ASJC Scopus subject areas

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

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