Balancing the Activity and Selectivity of Propane Oxidative Dehydrogenation on NiOOH (001) and (010)

Propane oxidative dehydrogenation (ODH) is an energy-efficient approach to produce propylene. However, ODH suffers from low propylene selectivity due to a relatively higher activation barrier for propylene formation compared with that for further oxidation. In this work, calculations based on density functional theory were performed to map out the reaction pathways of propane ODH on the surfaces (001) and (010) of nickel oxide hydroxide (NiOOH). Results show that propane is physisorbed on both surfaces and produces propylene through a two-step radical dehydrogenation process. The relatively low activation barriers of propane dehydrogenation on the NiOOH surfaces make the NiOOH-based catalysts promising for propane ODH. By contrast, the weak interaction between the allylic radical and the surface leads to a high activation barrier for further propylene oxidation. These results suggest that the catalysts based on NiOOH can be active and selective for the ODH of propane toward propylene.