Effect of ammonia and water molecule on OH + CH3OH reaction under tropospheric condition

Abstract The rate coefficients for OH + CH3OH and OH + CH3OH (+ X) (X = NH3, H2O) reactions were calculated using microcanonical, and canonical variational transition state theory (CVT) between 200 and 400 K based on potential energy surface constructed using CCSD(T)//M06-2X/6-311++G(3df,3pd). The r...

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Autores principales:	Mohamad Akbar Ali, M. Balaganesh, Faisal A. Al-Odail, K. C. Lin
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/04207e106238429098750d6171da1112
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spelling	oai:doaj.org-article:04207e106238429098750d6171da11122021-12-02T17:52:41ZEffect of ammonia and water molecule on OH + CH3OH reaction under tropospheric condition10.1038/s41598-021-90640-62045-2322https://doaj.org/article/04207e106238429098750d6171da11122021-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-90640-6https://doaj.org/toc/2045-2322Abstract The rate coefficients for OH + CH3OH and OH + CH3OH (+ X) (X = NH3, H2O) reactions were calculated using microcanonical, and canonical variational transition state theory (CVT) between 200 and 400 K based on potential energy surface constructed using CCSD(T)//M06-2X/6-311++G(3df,3pd). The results show that OH + CH3OH is dominated by the hydrogen atoms abstraction from CH3 position in both free and ammonia/water catalyzed ones. This result is in consistent with previous experimental and theoretical studies. The calculated rate coefficient for the OH + CH3OH (8.8 × 10−13 cm3 molecule−1 s−1), for OH + CH3OH (+ NH3) [1.9 × 10−21 cm3 molecule−1 s−1] and for OH + CH3OH (+ H2O) [8.1 × 10−16 cm3 molecule−1 s−1] at 300 K. The rate coefficient is at least 8 order magnitude [for OH + CH3OH(+ NH3) reaction] and 3 orders magnitude [OH + CH3OH (+ H2O)] are smaller than free OH + CH3OH reaction. Our calculations predict that the catalytic effect of single ammonia and water molecule on OH + CH3OH reaction has no effect under tropospheric conditions because the dominated ammonia and water-assisted reaction depends on ammonia and water concentration, respectively. As a result, the total effective reaction rate coefficients are smaller. The current study provides a comprehensive example of how basic and neutral catalysts effect the most important atmospheric prototype alcohol reactions.Mohamad Akbar AliM. BalaganeshFaisal A. Al-OdailK. C. LinNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-16 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Mohamad Akbar Ali M. Balaganesh Faisal A. Al-Odail K. C. Lin Effect of ammonia and water molecule on OH + CH3OH reaction under tropospheric condition
description	Abstract The rate coefficients for OH + CH3OH and OH + CH3OH (+ X) (X = NH3, H2O) reactions were calculated using microcanonical, and canonical variational transition state theory (CVT) between 200 and 400 K based on potential energy surface constructed using CCSD(T)//M06-2X/6-311++G(3df,3pd). The results show that OH + CH3OH is dominated by the hydrogen atoms abstraction from CH3 position in both free and ammonia/water catalyzed ones. This result is in consistent with previous experimental and theoretical studies. The calculated rate coefficient for the OH + CH3OH (8.8 × 10−13 cm3 molecule−1 s−1), for OH + CH3OH (+ NH3) [1.9 × 10−21 cm3 molecule−1 s−1] and for OH + CH3OH (+ H2O) [8.1 × 10−16 cm3 molecule−1 s−1] at 300 K. The rate coefficient is at least 8 order magnitude [for OH + CH3OH(+ NH3) reaction] and 3 orders magnitude [OH + CH3OH (+ H2O)] are smaller than free OH + CH3OH reaction. Our calculations predict that the catalytic effect of single ammonia and water molecule on OH + CH3OH reaction has no effect under tropospheric conditions because the dominated ammonia and water-assisted reaction depends on ammonia and water concentration, respectively. As a result, the total effective reaction rate coefficients are smaller. The current study provides a comprehensive example of how basic and neutral catalysts effect the most important atmospheric prototype alcohol reactions.
format	article
author	Mohamad Akbar Ali M. Balaganesh Faisal A. Al-Odail K. C. Lin
author_facet	Mohamad Akbar Ali M. Balaganesh Faisal A. Al-Odail K. C. Lin
author_sort	Mohamad Akbar Ali
title	Effect of ammonia and water molecule on OH + CH3OH reaction under tropospheric condition
title_short	Effect of ammonia and water molecule on OH + CH3OH reaction under tropospheric condition
title_full	Effect of ammonia and water molecule on OH + CH3OH reaction under tropospheric condition
title_fullStr	Effect of ammonia and water molecule on OH + CH3OH reaction under tropospheric condition
title_full_unstemmed	Effect of ammonia and water molecule on OH + CH3OH reaction under tropospheric condition
title_sort	effect of ammonia and water molecule on oh + ch3oh reaction under tropospheric condition
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/04207e106238429098750d6171da1112
work_keys_str_mv	AT mohamadakbarali effectofammoniaandwatermoleculeonohch3ohreactionundertroposphericcondition AT mbalaganesh effectofammoniaandwatermoleculeonohch3ohreactionundertroposphericcondition AT faisalaalodail effectofammoniaandwatermoleculeonohch3ohreactionundertroposphericcondition AT kclin effectofammoniaandwatermoleculeonohch3ohreactionundertroposphericcondition
_version_	1718379149801816064

Effect of ammonia and water molecule on OH + CH3OH reaction under tropospheric condition

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