What question did this study set out to answer?

The aim is to develop a one-step process for alkylating aromatics directly using alkanes, enhancing energy efficiency.

February 2, 2026Open Access

Dual Chemical Looping/Catalytic Process for Alkylation of Benzene With Ethane and Propane Yielding Ethylbenzene and Cumene Over Copper‐Containing Mordenite

FDFlorent DubrayPaul Scherrer Institute YWY. M. WangChung Shan Medical University Hospital MAMikalai A. ArtsiusheuskiPaul Scherrer Institute

Key Points

The aim is to develop a one-step process for alkylating aromatics directly using alkanes, enhancing energy efficiency.
Developed a dual chemical looping/catalytic process combining alkane dehydrogenation with benzene alkylation.
Utilized copper-containing mordenite as a catalyst to achieve high selectivity of alkylated products.
Conducted in situ MAS NMR and FTIR spectroscopies alongside DFT calculations to investigate mechanisms.
Achieved up to 25% yield of alkylated aromatics with >97% selectivity per cycle.
Identified a bi-functional pathway that lowers energy barriers for alkylation when both Cu(I) and Brønsted acid sites are involved.
Demonstrated that alkylation solely mediated by Cu(I) has prohibitive energy barriers (>1.8 eV).

Abstract

ABSTRACT Given the sustained demand for alkylated aromatics and the strained olefin market, there is an urgent need to develop efficient one‐step processes for the direct alkylation of aromatics using alkanes instead of olefins. Such technologies offer greater energy efficiency and sustainability by eliminating the need for separate, energy‐intensive alkane dehydrogenation steps. In this work, we report a dual chemical looping / catalytic process that couples alkane dehydrogenation with aromatic alkylation over a copper‐containing mordenite yielding up to 25% of alkylated aromatics with >97% selectivity per cycle. In situ MAS NMR and FTIR spectroscopies combined with DFT calculations showed that the alkylation of benzene with alkanes proceeds via a π‐bounded Cu(I)‐olefin intermediate, which subsequently interacts with benzene, catalyzed by Brønsted acid sites, leading to alkylated products that readily desorb from the active material into the gas phase. DFT calculations show that alkylation mediated solely by Cu(I) has prohibitively high barriers (>1.8 eV), whereas a bi‐functional pathway involving both Cu(I) and Brønsted acid sites can proceed with significantly lower barrier (0.8 eV) through a concerted C–C bond formation and proton transfer step.

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