Ab Initio Molecular Dynamics calculations ...
Type de document :
Compte-rendu et recension critique d'ouvrage
DOI :
Titre :
Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite
Auteur(s) :
Alou Angulo, Gilberto [Auteur]
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]
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]
Titre de la revue :
Journal of Physical Chemistry C
Pagination :
17894–17904
Éditeur :
American Chemical Society
Date de publication :
2024-10-15
ISSN :
1932-7447
Discipline(s) HAL :
Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Résumé en anglais : [en]
The oxidation of NO molecules on epoxy-functionalized highly oriented pyrolytic graphite, thermalized at 300 K, was studied by means of ab initio molecular dynamics (AIMD) calculations. Four collision energies and two ...
Lire la suite >The oxidation of NO molecules on epoxy-functionalized highly oriented pyrolytic graphite, thermalized at 300 K, was studied by means of ab initio molecular dynamics (AIMD) calculations. Four collision energies and two different orientations were analyzed where the reaction, adsorption, and scattering probabilities were computed. Our results reveal that NO<sub>2</sub> formation can occur even at the lowest collision energy investigated (0.025 eV), approximately equivalent to room temperature (300 K), which agrees qualitatively with the experimental results. This underscores the influence of dynamics on the NO oxidation process, since this oxidation barrier was previously theoretically estimated to be about 0.1 eV at 0 K, which is four times higher than our lowest collision energy. Additionally, we obtained angular and energy distributions of the products under selected simulation conditions. Scattered NO molecules show low specular reflection, lose half of their initial translational energy, and remain vibrationally cold with minimal rotational excitation. Furthermore, a statistical analysis of all reactive trajectories, focusing on configurations at specific reaction moments, elucidated the structural requirements for the reaction to occur under dynamic conditions. Finally, this study demonstrates the potential of oxygen-doped carbon surfaces for the conversion of NO to NO<sub>2</sub>.Lire moins >
Lire la suite >The oxidation of NO molecules on epoxy-functionalized highly oriented pyrolytic graphite, thermalized at 300 K, was studied by means of ab initio molecular dynamics (AIMD) calculations. Four collision energies and two different orientations were analyzed where the reaction, adsorption, and scattering probabilities were computed. Our results reveal that NO<sub>2</sub> formation can occur even at the lowest collision energy investigated (0.025 eV), approximately equivalent to room temperature (300 K), which agrees qualitatively with the experimental results. This underscores the influence of dynamics on the NO oxidation process, since this oxidation barrier was previously theoretically estimated to be about 0.1 eV at 0 K, which is four times higher than our lowest collision energy. Additionally, we obtained angular and energy distributions of the products under selected simulation conditions. Scattered NO molecules show low specular reflection, lose half of their initial translational energy, and remain vibrationally cold with minimal rotational excitation. Furthermore, a statistical analysis of all reactive trajectories, focusing on configurations at specific reaction moments, elucidated the structural requirements for the reaction to occur under dynamic conditions. Finally, this study demonstrates the potential of oxygen-doped carbon surfaces for the conversion of NO to NO<sub>2</sub>.Lire moins >
Langue :
Anglais
Vulgarisation :
Non
Projet ANR :
Source :
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- NO_O_HOPG_submitted_14_06.pdf
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