Computational Study of Alkane Adsorption in Brønsted Acid Zeolites for More Efficient Alkane Cracking.

Alkane cracking using Brønsted acid zeolites, catalytically converting long-chain molecules into smaller ones, is critical to fuel and chemical production. To enable more energy-efficient cracking processes, developing zeolite catalysts with enhanced performance (i.e., a faster reaction rate with reduced methane formation) plays a substantial role. Given the adsorption thermodynamics of alkanes onto the protons of Brønsted acid zeolites is a key step in the overall cracking reactions; therefore, catalysts possessing a more negative Gibbs free energy of adsorption for alkanes with a larger central-to-terminal bond adsorption selectivity to promote central cracking are of particular interest. This Feature Article discusses recent computational developments and discoveries by Lin and co-workers in studying the adsorption of alkanes in Brønsted acid zeolites. Their developed approach, employing configurational bias Monte Carlo with domain decomposition, with a newly parametrized molecular potential to compute the adsorption properties is first introduced. With these developments, the roles of the Si/Al ratio and Al sitting are explored and discussed. Subsequently, the Feature Article discusses the key findings obtained from a large-scale computational screening of studying more than 100 000 possible zeolite structures. The performance of identified top candidates and associated key structural features leading to desirable adsorption properties are highlighted.