Engineering the catalytic properties of CeO₂ catalyst in HCl-assisted propane dehydrogenation by effective doping: A first-principles-based microkinetic simulation.

ABSTRACT: HCl-assisted propane dehydrogenation (PDH) is an attractive route for propene production with good selectivity. In this study, the doping of CeO₂ with different transition metals, including V, Mn, Fe, Co, Ni, Pd, Pt, and Cu, in the presence of HCl was investigated for PDH. The dopants have a pronounced effect on the electronic structure of pristine ceria that significantly alters the catalytic capabilities. The calculations indicate the spontaneous dissociation of HCl on all surfaces with a facile abstraction of the first hydrogen atom except on V- and Mn-doped surfaces. The lowest energy barrier of 0.50 and 0.51eV was found for Pd- and Ni-doped CeO₂ surfaces. The surface oxygen is responsible for hydrogen abstraction, and its activity is described by the p-band cente

SUBMITTER: Jan F 

PROVIDER: S-EPMC10036589 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature