Theoretical Study of the Reaction between OH Radicals and Formaldehyde adsorbed on Small Silica Clusters

Iuga, Cristina; Vivier–Bunge, Annik

doi:10.1201/9780429187469-35

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“…Recent studies ,, have shown that clusters of mineral aerosols are the sink for many of VOCs in the atmosphere and consequently influence the oxidation and degradation of VOCs in the atmosphere. Experimental and theoretical studies have demonstrated the importance of heterogeneous processes in the atmosphere and their potential role in climate change. ,,− As reported in earlier studies, ,− silicate minerals are abundant and are detected as a clay fraction or coarser particles in the atmosphere. The natural clay mineral phyllosilicate is formed through a large number of siloxanes, Si–O–Si bridges, and Si–OH on the surface .…”

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confidence: 99%

A Computational Perspective on the Chemical Reaction of HFO-1234zc with the OH Radical in the Gas Phase and in the Presence of Mineral Dust

2022

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The gas phase and heterogeneous reaction on mineral dust aerosols of trace gases could significantly affect the tropospheric oxidation capacity and aerosol composition of the atmosphere. In this work, the OH radical-initiated oxidation of a hydrofluoroolefin, HFO-1234zc, and subsequent reaction of favorable intermediates with other reactive species, such as O2, HO2, and NO x (x = 1–2) radicals, were studied, and the role of mineral dust in the form of silicate clusters on the reaction mechanism and rate constant was studied. In the gas phase, OH radical addition to HFO-1234zc is kinetically more favorable than the H-atom abstraction reaction. The calculated reaction energy barrier and thermochemical parameters show that both the initial reactions are more feasible on silicate clusters. Thus, silicates can act as chemical sinks for trapping of hydrofluoroolefins (HFOs). It is found that both gas-phase and heterogeneous reactions are responsible for the transformation of HFOs into fluorinated compounds in the atmosphere. Further, the results show that the ozone creation potential of HFO-1234zc is low, and few of the products are harmful to aquatic organisms. This study provides new insights on the formation of toxic pollutants from the oxidation of HFO-1234zc, which may have significant implications in the troposphere.

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