The catalytic effects of H2O, basic and acidic catalysts on the gas‐phase hydrolysis mechanism of carbonyl fluoride (CF2O)

Abstract

AbstractThe carbonyl fluoride (CF2O) is one of the significant atmospheric molecules, and its hydrolysis reaction has been considered the most potential removal process in the earth's troposphere. In this article, the hydrolysis reaction of CF2O assisted by H2O, basic (NH3 and CH3NHCH3), and acidic (H2SO4, HCOOH, and CF3COOH) catalysts have theoretically investigated using quantum chemical methods. These catalysts significantly decrease the hydrolysis reaction of barrier height by 20.4–28.8 kcal mol−1. Here two H‐transfer mechanisms have been identified in these catalyzed hydrolytic reactions as asynchronous collaborative caused by base molecules and the synchronous collaborative led by H2O and acid molecules. In addition, the rate coefficient and relative rate of all catalytic reactions have calculated using conventional transition state theory (TST) over a temperature range of 280–320 K. The results show that H2SO4 has the best catalytic effect without considering the concentration of catalyst molecules in the atmosphere. On the contrary, a high concentration of HCOOH (10 ppbv) is dominant in the catalytic reaction when considered the concentrations of catalyst molecules. In this work, it was identified that the catalytic efficiencies of H2O, acid and base molecules upon addition reaction between CF2O and H2O is not only related to their catalytic mechanisms but also depending upon their concentrations in the atmosphere.