Calculation of hydrogen abstraction reaction on hydrogen-covered H/C(1 1 1) diamond surface abstracted by non-hydrocarbon species

Hsiu Feng Lu, Ying-Chieh Sun

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9 Citations (Scopus)

Abstract

In the present study, the energetics of H-abstraction reaction on the hydrogen-covered diamond H/C(111) surface abstracted by hydrogen atom (H), carbon (CH3, C2H), nitrogen (NH2, CN), oxygen (O, OH), and halogen-containing radicals (F, Cl, Br, CF3, CCl3) in gas phase in the diamond chemical vapor deposition process were examined using ab initio calculation. The calculations for O, F, Cl, and Br radicals gave results consistent with available experimental results. These calculated results show that F, Cl, O, OH, CN, and C2H are much stronger abstractors while NH2, CH3, CF3, and CCl3 radicals are weaker abstractors, compared with this abstraction reaction abstracted by H atoms, which is in excess in gas phase. Finally, the energy barrier heights of these examined radicals are generally correlated well with an index of electrophilicity, suggesting that this index serves as a good index to account for the ability of these examined radicals to abstract the adsorbed H atoms on H/C(111) diamond surface.

Original languageEnglish
JournalSurface Science
Volume494
Issue number1
DOIs
Publication statusPublished - 2001 Nov 10

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Diamond
Hydrogen
Diamonds
diamonds
Atoms
hydrogen
Gases
Halogens
Energy barriers
Chemical vapor deposition
vapor phases
Nitrogen
Carbon
Oxygen
halogens
atoms
hydrogen atoms
vapor deposition
nitrogen
carbon

Keywords

  • Ab initio quantum chemical methods and calculations
  • Chemical vapor deposition
  • Diamond
  • Surface chemical reaction

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

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title = "Calculation of hydrogen abstraction reaction on hydrogen-covered H/C(1 1 1) diamond surface abstracted by non-hydrocarbon species",
abstract = "In the present study, the energetics of H-abstraction reaction on the hydrogen-covered diamond H/C(111) surface abstracted by hydrogen atom (H), carbon (CH3, C2H), nitrogen (NH2, CN), oxygen (O, OH), and halogen-containing radicals (F, Cl, Br, CF3, CCl3) in gas phase in the diamond chemical vapor deposition process were examined using ab initio calculation. The calculations for O, F, Cl, and Br radicals gave results consistent with available experimental results. These calculated results show that F, Cl, O, OH, CN, and C2H are much stronger abstractors while NH2, CH3, CF3, and CCl3 radicals are weaker abstractors, compared with this abstraction reaction abstracted by H atoms, which is in excess in gas phase. Finally, the energy barrier heights of these examined radicals are generally correlated well with an index of electrophilicity, suggesting that this index serves as a good index to account for the ability of these examined radicals to abstract the adsorbed H atoms on H/C(111) diamond surface.",
keywords = "Ab initio quantum chemical methods and calculations, Chemical vapor deposition, Diamond, Surface chemical reaction",
author = "Lu, {Hsiu Feng} and Ying-Chieh Sun",
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AU - Lu, Hsiu Feng

AU - Sun, Ying-Chieh

PY - 2001/11/10

Y1 - 2001/11/10

N2 - In the present study, the energetics of H-abstraction reaction on the hydrogen-covered diamond H/C(111) surface abstracted by hydrogen atom (H), carbon (CH3, C2H), nitrogen (NH2, CN), oxygen (O, OH), and halogen-containing radicals (F, Cl, Br, CF3, CCl3) in gas phase in the diamond chemical vapor deposition process were examined using ab initio calculation. The calculations for O, F, Cl, and Br radicals gave results consistent with available experimental results. These calculated results show that F, Cl, O, OH, CN, and C2H are much stronger abstractors while NH2, CH3, CF3, and CCl3 radicals are weaker abstractors, compared with this abstraction reaction abstracted by H atoms, which is in excess in gas phase. Finally, the energy barrier heights of these examined radicals are generally correlated well with an index of electrophilicity, suggesting that this index serves as a good index to account for the ability of these examined radicals to abstract the adsorbed H atoms on H/C(111) diamond surface.

AB - In the present study, the energetics of H-abstraction reaction on the hydrogen-covered diamond H/C(111) surface abstracted by hydrogen atom (H), carbon (CH3, C2H), nitrogen (NH2, CN), oxygen (O, OH), and halogen-containing radicals (F, Cl, Br, CF3, CCl3) in gas phase in the diamond chemical vapor deposition process were examined using ab initio calculation. The calculations for O, F, Cl, and Br radicals gave results consistent with available experimental results. These calculated results show that F, Cl, O, OH, CN, and C2H are much stronger abstractors while NH2, CH3, CF3, and CCl3 radicals are weaker abstractors, compared with this abstraction reaction abstracted by H atoms, which is in excess in gas phase. Finally, the energy barrier heights of these examined radicals are generally correlated well with an index of electrophilicity, suggesting that this index serves as a good index to account for the ability of these examined radicals to abstract the adsorbed H atoms on H/C(111) diamond surface.

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KW - Surface chemical reaction

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