Propylene is an important building block for the manufacturing of various chemicals and plastic
products. The ever-increasing propylene demand is hardly met by traditional oil-based cracking
processes, known for their high energy consumption and substantial CO 2 emissions. Leveraging
the abundance of light alkanes from shale gas, catalytic nonoxidative dehydrogenation of
propane (PDH) demonstrates significant energy and environmental competitiveness compared to
conventional propylene production routes. Wurtzite group-IIIA metal nitrides show promise as
PDH catalysts due to their appealing mix of chemical, physical, and structural properties. To the
best of our knowledge, aluminum nitride (AlN) has not yet been assessed as a PDH catalyst, and
the dominant dehydrogenation mechanisms have not yet been answered. In this presentation, I
will fill this gap by leveraging first-principles-based multiscale simulations to (i) provide deep
mechanistic insights into PDH on novel AlN catalysts and (ii) demonstrate how doping AlN with
heterometals results in highly efficient PDH catalysts. Our computational framework guides
experimental efforts by introducing previously undiscovered highly active PDH catalysts for
industrial applications.
Location:
373 Cory Hall