Carbon nitride formation in gas-phase reactions of CH4, NH3 and H2 : An ab initio study
Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
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Detail(s)
| Original language | English |
|---|---|
| Pages (from-to) | 561-566 |
| Journal / Publication | Chemical Physics Letters |
| Volume | 320 |
| Issue number | 5-6 |
| Publication status | Published - 14 Apr 2000 |
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Abstract
Ab initio QCISD(T)/6-311++(2d,2p) calculations have been carried out for an extensive study of gas-phase reactions among CH4, NH3 and their radicals. Our study shows that stable HCN molecules are readily formed by successive H abstraction reactions. Some of the reactions are strongly exothermic and have negligible energy barriers. In agreement with some recent experiments, our results indicate that H abstraction reactions, which make the chemical vapor deposition of diamond thin films successful, do not favor the formation of carbon nitride thin films.
Citation Format(s)
Carbon nitride formation in gas-phase reactions of CH4, NH3 and H2 : An ab initio study. / Zhu, R. S.; Zhang, R. Q.; Chan, K. S.
In: Chemical Physics Letters, Vol. 320, No. 5-6, 14.04.2000, p. 561-566.Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
