Faced with the contradictory results of two recent experimental studies [Jara‐Toro et al., Angew. Chem. Int. Ed. 2017, 56, 2166 and Chao et al., Angew. Chem. Int. Ed. 2019, 58, 5013] of the possible catalytic effect of water vapor on CH3OH + OH ...
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https://www.riss.kr/link?id=O112388075
2020년
-
1433-7851
1521-3773
SCI;SCIE;SCOPUS
학술저널
10826-10830 [※수록면이 p5 이하이면, Review, Columns, Editor's Note, Abstract 등일 경우가 있습니다.]
0
상세조회0
다운로드다국어 초록 (Multilingual Abstract)
Faced with the contradictory results of two recent experimental studies [Jara‐Toro et al., Angew. Chem. Int. Ed. 2017, 56, 2166 and Chao et al., Angew. Chem. Int. Ed. 2019, 58, 5013] of the possible catalytic effect of water vapor on CH3OH + OH ...
Faced with the contradictory results of two recent experimental studies [Jara‐Toro et al., Angew. Chem. Int. Ed. 2017, 56, 2166 and Chao et al., Angew. Chem. Int. Ed. 2019, 58, 5013] of the possible catalytic effect of water vapor on CH3OH + OH reaction, we report calculations that corroborate the conclusion made by Chao et al. and extend the rate constant evaluation down to 200 K. The rate constants of the CH3OH + OH reaction catalyzed by a water molecule are computed as functions of temperature and relative humidity using high‐level electronic structure and kinetics calculations. The Wuhan–Minnesota Scaling (WMS) method is used to provide accurate energetics to benchmark a density functional for direct dynamics. Both high‐frequency and low‐frequency anharmonicities are included. Variational and tunneling effects are treated by canonical variational transition state theory with multidimensional small‐curvature tunneling. And, most significantly, we include multistructural effects in the rate constant calculations. Our calculations show that the catalytic effect of water vapor is not observable at 200–400 K.
A high‐level prediction of the rate of the atmospheric reaction CH3OH + OH catalyzed by a water molecule at 200–400 K is reported. No significant catalytic effect of water vapor on the CH3OH and OH reaction was found.
Günther Laukien Prize:S. B. Duckett, K. Ivanov, W. S. Warren