“…The Ibuprofen (IBU) molecule is anionic in experimental pH-neutral conditions [66], therefore it was simulated in its deprotonated form when adsorbed on the CeO 2 (1 1 1) surface. The proton released by the molecule is transferred to O3c (tri-coordinated O) atoms of the surface similarly to previous theoretical studies [67][68][69][70].…”