Experimental and theoretical studies of adsorption of CH3{radical dot} on α-Fe2O3 (0 0 0 1) surfaces

Xiaoyan Ma, Li Liu, Jianjian Jin, Peter C Stair, Donald E. Ellis

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Experimental and theoretical studies of adsorption of methyl on hematite (0 0 0 1) were carried out using a novel source of the methyl radicals, TPD, AES, QMS, LEED and density functional theory. The crystal surface was not very well characterized experimentally, due to the possible co-existence of several phases and tendency to form magnetite overlayers. Thus observed weak methyl adsorption could be tentatively assigned to defect sites. DFT pseudopotential supercell band structure calculations on clean and adsorbed idealized surfaces predict that the partially oxidized "ferryl structure" has largest adsorption energy, and that regular sites could also adsorb methyl radicals. Embedded-cluster models were used to extract local bonding information and details of electronic structure.

Original languageEnglish
Pages (from-to)2874-2885
Number of pages12
JournalSurface Science
Volume600
Issue number14
DOIs
Publication statusPublished - Jul 15 2006

Fingerprint

Adsorption
adsorption
Ferrosoferric Oxide
Hematite
Magnetite
Temperature programmed desorption
hematite
crystal surfaces
Discrete Fourier transforms
magnetite
Band structure
pseudopotentials
Electronic structure
Density functional theory
tendencies
density functional theory
electronic structure
Defects
Crystals
defects

Keywords

  • Adsorption sites
  • DFT
  • Hematite
  • Methyl radical

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

Experimental and theoretical studies of adsorption of CH3{radical dot} on α-Fe2O3 (0 0 0 1) surfaces. / Ma, Xiaoyan; Liu, Li; Jin, Jianjian; Stair, Peter C; Ellis, Donald E.

In: Surface Science, Vol. 600, No. 14, 15.07.2006, p. 2874-2885.

Research output: Contribution to journalArticle

Ma, Xiaoyan ; Liu, Li ; Jin, Jianjian ; Stair, Peter C ; Ellis, Donald E. / Experimental and theoretical studies of adsorption of CH3{radical dot} on α-Fe2O3 (0 0 0 1) surfaces. In: Surface Science. 2006 ; Vol. 600, No. 14. pp. 2874-2885.
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