Fig. 4: The origin of active centre and proposed reaction mechanism of EB dehydrogenation over F-ND catalysts.
From: Photo-fluorination of nanodiamonds catalyzing oxidative dehydrogenation reaction of ethylbenzene
a Linear fitting of EB conversion of AC=O/AC−O and mole of C=O, respectively. b Linear fitting of the ST yield of AC=O/AC−O and mole of C=O, respectively. c DFT calculated reaction pathways of EB dehydrogenation on F-ND catalysts with two C=O groups without (Model 1, blue curve) and with (Model 2, red curve) an F atom located at an adjacent carbon atom to C=O. colour scheme: C in the outmost graphene surface, black; other C atoms, grey; O, red; F, light blue. d Projected density of states (PDOSs) of O2p states in C=O groups without (upper panel) and with (lower panel) an F located at an adjacent carbon atom to C=O. The corresponding p-band centre was highlighted with the Fermi level (EF) set to zero. TS transition state.
