Exploring adsorption behavior of sulfur and nitrogen compounds on transition metal-doped Cu(100) surfaces: insights from DFT and MD simulations
Achraf Benbella, Hicham Jabraoui, I. Matrane, M’hammed Mazroui
Abstract
on Pt-Cu and Rh-Cu surfaces, respectively. Moreover, our investigation highlighted the regeneration capacity of these surfaces, indicating that all surfaces can be considered promising candidates for desulfurization, while only Cu and Pt-Cu surfaces were found to be suitable for denitrogenation. Furthermore, results from MD simulations in combination with potential of mean force (PMF) simulations at 300 K, aligned with DFT calculations, confirmed the adsorption configurations of pyridine and thiophene. This analysis demonstrated the competitive advantage of thiophene over pyridine in adsorption and highlighted the inhibitory effect of water on pyridine adsorption on the Cu(100) surface.