Title :

Reactivity, scattering, and energetic distribution of collisions between nitric oxide and oxidized graphite: Insights from AIMD calculations

Author(s) :

Alou, Gilberto [Orateur]
Physico-Chimie Moléculaire Théorique [PCMT]
Rivero Santamaria, Alejandro [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Toubin, Céline [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Monnerville, Maurice [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]

Conference title :

Molecular-Level Understanding of Atmospheric Aerosols

City :

Cargèse

Country :

France

Start date of the conference :

2024-04-01

Publication date :

2024-04-01

HAL domain(s) :

Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]

English abstract : [en]

Nitrogen monoxide (NO) belongs to the group of the most pollutinggases in the atmosphere. It serves as a critical precursor for the formation of smog and acidrain, which currently pose significant environmental and human ...
Show more >Nitrogen monoxide (NO) belongs to the group of the most pollutinggases in the atmosphere. It serves as a critical precursor for the formation of smog and acidrain, which currently pose significant environmental and human health challenges.Understanding the molecular interactions between NO and models of carbonaceous surfacesis essential for developing effective strategies to mitigate its adverse effects on theenvironment.<br>We presented here ab initio molecular dynamics (AIMD) calculations on the NO oxidation overoxygen functionalized High Oriented Pyrolytic Graphite (HOPG-O) surface. We examined theimpact of four different NO incidence energies and two orientations of incidence on thereaction. Our simulation results indicate that the probability of the oxidation reaction (HOPG-O+ NO(g) -> HOPG + NO₂(g)) varies between 10-30%, depending on these initial conditions.Notably, the reaction occurs even at the lowest incidence energy studied (0.025 eV) whichcorresponds approximately to room temperature (300 K). The angular distribution of theproducts and the energy losses during the reaction were also analyzed. The scattered NOmolecules (non-reactive channel), loses 50-60 % of their initial translational energy and arevibrationally cold but rotationally excited. The detected NO₂ molecules share the same angular distribution as the scattered NO molecules, suggesting a swift and direct reaction dynamic forNO oxidation characterized by effective energy transfer. These findings provide importantinsights into the reaction mechanism of NO oxidation on activated carbonaceous surfaces,contributing to the potential development of applications to mitigate environmental pollution.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

ANR Project :

Physiques et Chimie de l'Environnement Atmosphérique

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL