Opportunities and Challenges in Electrolytic Propylene Epoxidation

Hao Li*, Christina Susan Abraham, Megha Anand, Ang Cao, Jens K. Nørskov*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review


Propylene oxide (PO) is an important chemical. So far, its synthesis protocol relies on expensive oxidants. In contrast, direct epoxidation of propylene (DEP) using molecular oxygen is considered ideal for PO synthesis. Unfortunately, DEP has not met industrial demands due to the low propylene conversion and high side-product selectivity for known catalysts. Instead of a thermal process using molecular oxygen, electrolytic propylene oxidation can synthesize PO at room temperature, using the atomic oxygen generated from water-splitting. Herein, using density functional theory, surface Pourbaix analysis, scaling relation analysis, and microkinetic modeling, we show that (i) propylene epoxidation is facile on weak-binding catalysts if reactive atomic oxygen preexists; (ii) electrolytic epoxidation is facile to provide atomic oxygen for epoxidation, while hydroperoxyl formation does not overwhelm the epoxidation process at the potential of interest; (iii) propylene dehydrogenation is a competing step that forms side products. Finally, we discuss the opportunities and challenges of this green PO synthesis method.
Original languageEnglish
JournalJournal of Physical Chemistry Letters
Pages (from-to)2057-2063
Publication statusPublished - 2022


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