Theoretical investigation of the gas-phase reaction of NiO+ with ethane

To explore the mechanisms for Ni-based oxide-catalyzed oxidative dehydrogenation (ODH) reactions, we investigate the reactions of C₂H₆ with NiO⁺ using density functional calculations. Two possible reaction pathways are identified, which lead to the formation of ethanol (path 1), ethylene and water (path 2). The proportion of products is discussed by Curtin-Hammett principle, and the result shows that path 2 is the main reaction channel and the water and ethylene are the main products. In order to get a deeper understanding of the titled reaction, numerous means of analysis methods including the atoms in molecules (AIM), electron localization function (ELF), natural bond orbital (NBO), and density of states (DOS) are used to study the properties of the chemical bonding evolution along the reaction pathways.