Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite

Gilberto A. Alou Angulo, Alejandro Rivero Santamaría, Céline Toubin +1

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) calculat…