Effects of water, ammonia and formic acid on HO₂ + Cl reactions under atmospheric conditions: competition between a stepwise route and one elementary step.

ABSTRACT: Quantum chemical calculations at M06-2X and CCSD(T) levels of theory have been performed to investigate the effects of H₂O, NH₃, and HCOOH on the HO₂ + Cl → HCl + O₂ reaction. The results show that catalyzed reactions with three catalysts could proceed through two different mechanisms, namely a stepwise route and one elementary step, where the former reaction is more favorable than the latter. Meanwhile, for the stepwise route, a single hydrogen atom transfer pathway in the presence of all catalysts has more advantages than the respective double hydrogen atom transfer pathway. Then, the relative impacts of catalysts under tropospheric conditions were investigated by considering the temperature dependence of the rate constants and the altitude dep

SUBMITTER: Zhang T 

PROVIDER: S-EPMC9066192 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature