Enhancing the partial oxidation of gasoline with Mo-doped Ni catalysts for SOFC applications: An integrated experimental and DFT study

We introduce a small amount of Mo atoms into a Ni/YSZ catalyst for the partial oxidation reaction of gasoline. We find that a Ni-Mo/YSZ catalyst displays a high reforming activity and stability with an isooctane conversion of 90 % and H-2 yield of 76 % with less degree of coking and sintering as compared to a Ni/YSZ catalyst. Our XRD results indicate that a Ni-Mo solid solution is formed. Raman results also suggest that the presence of well dispersed Mo = O species over a Ni surface can be a possible active site that is related to the high coke resistance of Ni-Mo/YSZ catalysts. DFT-based calculations indicate that Ni-Mo/YSZ catalysts enhance the carbon-tolerance by increasing activation barriers for the C-H bond cleavage and C-C coupling as compared with the Ni/YSZ system. A Ni-Mo catalyst is used as an internal micro-reforming layer on top of conventional Ni-YSZ anode supported single cells. The single cell displays a significantly improved stability with a low degradation rate.