The Aqueous Surface as an Efficient Transient Stop for the Reactivity of Gaseous NO2 in Liquid Water,Journal of the American Chemical Society

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The Aqueous Surface as an Efficient Transient Stop for the Reactivity of Gaseous NO2 in Liquid Water
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2020-12-04 , DOI: 10.1021/jacs.0c10364
Marilia T. C. Martins-Costa ₁ , Josep M. Anglada ₂ , Joseph S. Francisco ₃ , Manuel F. Ruiz-López ₁

Affiliation

The heterogeneous reaction of NO2 with water on diverse surfaces is broadly considered as a possible source of atmospheric HONO in dark conditions, but the associated mechanisms are not fully understood. We report data from first-principles simulations showing that the lifetime of the putative reactive NO2 dimer on the surface of pure water droplets is too small to host the whole process. One infers from our results that the hydrolysis of NO2 in clouds must be catalyzed by organic or inorganic species adsorbed on the droplets.

中文翻译：

水表面作为液态水中气态 NO2 反应的有效瞬态停止器

NO2 与水在不同表面的异质反应被广泛认为是黑暗条件下大气 HONO 的可能来源，但相关机制尚不完全清楚。我们报告了来自第一性原理模拟的数据，表明纯水滴表面上假定的反应性 NO2 二聚体的寿命太小，无法承载整个过程。从我们的结果推断，云中 NO2 的水解必须由吸附在液滴上的有机或无机物种催化。

更新日期：2020-12-04

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