Ali M.ABalaganesh MAl-Odail F.AKING-CHUEN LIN2022-04-252022-04-25202120452322https://www.scopus.com/inward/record.uri?eid=2-s2.0-85107481616&doi=10.1038%2fs41598-021-90640-6&partnerID=40&md5=a6334f89fb36d402c56f29777c73f797https://scholars.lib.ntu.edu.tw/handle/123456789/606908The 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. ? 2021, The Author(s).journal article10.1038/s41598-021-90640-6341085002-s2.0-85107481616