Scattering of CO from Vacant-MoSe${}_2$ with O Adsorbates: Is CO${}_2$ Formed?

Raúl Bombín, Ricardo Díez Muiño, J. Iñaki Juaristi +1

Using ab initio molecular dynamics (AIMD) simulations, based on density functional theory that also accounts for van der Waals interactions, we study the oxidation of gas phase CO…