Hydrolysis of Formyl Fluoride Catalyzed by Sulfuric Acid and Formic Acid in the Atmosphere.

ABSTRACT: Formyl fluoride (HFCO) is an important atmospheric molecule, and its reaction with the OH radical is an important pathway when degradation of HFCO is considered in earth's troposphere. Here, we study the hydrolysis of formyl fluoride (HFCO + H₂O) with sulfuric acid (H₂SO₄) and formic acid (HCOOH) acting as catalysts by utilizing M06-2X, CCSD(T)-F12a, and conventional transitional state theory with Eckart tunneling to explore the atmospheric impact of the above-said hydrolysis reactions. Our calculated results show that H₂SO₄ has a remarkably catalytic role in the gas-phase hydrolysis of HFCO, as the energy barriers of the HFCO + H₂O reaction are reduced from 39.22 and 41.19 to 0.26 and -0.63 kcal/mol with respect to the sepa

SUBMITTER: Zhang L 

PROVIDER: S-EPMC6868600 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature