液体の水中のガス NO2の反応のための効率的な一時的な停止として水面
Marilia T C Martins-Costa1, Josep M Anglada2, Joseph S Francisco3
1Laboratoire de Physique et Chimie Théoriques, UMR CNRS 7019, University of Lorraine, CNRS, BP 70239, 54506 Vandoeuvre-lès-Nancy, France.
Journal of the American Chemical Society
|December 4, 2020
まとめ
雲の中で二酸化窒素 (NO2) が水と反応して窒素酸 (HONO) を形成することは完全に理解されていません. シミュレーションでは,水上のNO2ダイマーは寿命が短いことが示され,大気中のHONO生成には触媒が必要であることを示唆しています.
科学分野:
- 大気化学
- 表面科学
- コンピュータ化学
背景:
- 窒素二酸化物 (NO2) と水との異質な反応は,暗闇中の大気中の窒素酸 (HONO) の潜在的な源である.
- この反応を様々な表面で制御する正確なメカニズムは,まだ完全に理解されていません.
研究 の 目的:
- 第一原理シミュレーションを用いて,純粋な水滴表面でのNO2水解のメカニズムを調査する.
- 大気中のHONO形成におけるNO2ダイマー経路の活性を決定する.
主な方法:
- 電子構造計算の第一原則
- NO2-水相互作用の量子化学シミュレーション
- 反応経路と中間寿命の分析
主要な成果:
- 純粋な水面での反応性NO2ダイマーの計算された寿命は,観測されたHONO形成率を考慮するのに不十分です.
- 純水での直接水解経路は運動的に制限されています.
結論:
- 雲の中のNO2の水解から大気中のHONOの形成は,おそらく水滴に吸収された触媒種を必要とします.
- 表面に吸収された有機または無機化合物は,NO2の水解を触媒化する上で重要な役割を果たすと考えられています.
関連する概念動画
The Equilibrium Constant
54.2K
Consider the oxidation of sulfur dioxide:
54.2K
Chemical Reactions in Aqueous Solutions
69.7K
Chemical substances interact in many different ways. Certain chemical reactions exhibit common patterns of reactivity. Due to the vast number of chemical reactions, it becomes necessary to classify them based on the observed patterns of interaction.
69.7K
1° Amines to Diazonium or Aryldiazonium Salts: Diazotization with NaNO2 Overview
3.6K
Nitrous acid and nitric acids are two types of acids containing nitrogen, among which nitrous acid is weaker than nitric acid. Nitrous acid with a pKa value of 3.37 ionizes in water to give a nitrite ion and the hydronium ion.
The nitrous acid is unstable. Hence, it is formed in situ from a solution of sodium nitrite and cold aqueous acids such as hydrochloric or sulfuric acid. In an acidic solution, the –OH group of nitrous acid undergoes protonation to give oxonium ion, followed by...
The nitrous acid is unstable. Hence, it is formed in situ from a solution of sodium nitrite and cold aqueous acids such as hydrochloric or sulfuric acid. In an acidic solution, the –OH group of nitrous acid undergoes protonation to give oxonium ion, followed by...
3.6K
SN1 Reaction: Mechanism
13.4K
Kinetic studies of ionization of a tertiary halide in a protic solvent suggest that only the substrate participates in the rate-determining step (slow step). The nucleophile is involved only after the slowest step. The SN1 reaction takes place in a multiple-step mechanism.
Firstly, the haloalkane ionizes to generate a carbocation intermediate and a halide ion. This heterolytic cleavage is highly endothermic with large activation energy. The ionization of the substrate, facilitated by a...
Firstly, the haloalkane ionizes to generate a carbocation intermediate and a halide ion. This heterolytic cleavage is highly endothermic with large activation energy. The ionization of the substrate, facilitated by a...
13.4K
Acids, Bases and Neutralization Reactions
62.5K
An acid-base reaction is one in which a hydrogen ion, H+, is transferred from one chemical species to another. Such reactions are of central importance to numerous natural and technological processes, ranging from the chemical transformations within cells or lakes and oceans to the industrial-scale production of fertilizers, pharmaceuticals, and other substances essential to the society.
62.5K
Catalysis
29.2K
The presence of a catalyst affects the rate of a chemical reaction. A catalyst is a substance that can increase the reaction rate without being consumed during the process. A basic comprehension of a catalysts’ role during chemical reactions can be understood from the concept of reaction mechanisms and energy diagrams.
29.2K


