TY - JOUR
T1 - Calculation of hydrogen abstraction reaction on hydrogen-covered H/C(1 1 1) diamond surface abstracted by non-hydrocarbon species
AU - Lu, Hsiu Feng
AU - Sun, Ying Chieh
N1 - Funding Information:
The authors thank the National Science Council for financial support. The NCHC and the computer center of NTNU are acknowledged for providing computational resources.
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.
KW - Ab initio quantum chemical methods and calculations
KW - Chemical vapor deposition
KW - Diamond
KW - Surface chemical reaction
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U2 - 10.1016/S0039-6028(01)01542-4
DO - 10.1016/S0039-6028(01)01542-4
M3 - Article
AN - SCOPUS:0035841379
SN - 0039-6028
VL - 494
SP - L787-L792
JO - Surface Science
JF - Surface Science
IS - 1
ER -