Molecular insights into the activity and stability of popular methane reforming catalysts using quantum mechanical tools

Methane/natural gas is an alternative feedstock to produce fuels, chemicals and electricity, but its use is limited by the profitability of the processes and transportation expenses. Currently, indirect methane reforming processes are used industrially, with nickel-based catalysts, at aggressive operating conditions. As such, the catalysts suffer from poor stability due to coking. Herein, we review quantum mechanical density functional theory (DFT)-based investigations in surface carbon formation and its destruction reactions on nickel. A summary of how nickel-based bimetallics and transition metal oxide supported nickel catalysts influence the energetics of these stability-related reactions is also provided. Next, we discuss the main challenges associated with the accuracy and scalability of DFT computations. Finally, we explore perspectives for catalytic methane conversion processes.