Liu, Chong (author), Van Santen, Rutger A. (author), Poursaeidesfahani, A. (author), Vlugt, T.J.H. (author), Pidko, Evgeny A. (author), Hensen, Emiel J M (author) The alkylation of isobutane with light alkenes plays an essential role in modern petrochemical processes for the production of high-octane gasoline. In this study we have employed periodic DFT calculations combined with microkinetic simulations to investigate the complex reaction mechanism of isobutane–propene alkylation catalyzed by zeolitic...
journal article 2017
