Discovery of ketene/acetyl as a potential receptor for hydrogen-transfer reactions in zeolites

Nature Communications, Journal Year: 2025, Volume and Issue: 16(1)

Published: Jan. 29, 2025

Hydrogen-transfer is the primary process responsible for elevating degree of unsaturation intermediates in zeolite-catalyzed methanol-to-hydrocarbon reactions, with olefins serving as typical receptor and alkanes being produced by-product. Intriguingly, introduction CO was shown to suppress selectivity enhance production aromatics, yet microscopic understanding this phenomenon remains elusive. Here, based on ab initio molecular dynamics simulations free energy sampling methods, we discover a non-olefin-induced hydrogen-transfer reaction presence CO, ketene/acetyl emerging more suitable than olefins. This predominant route enhances without generating additional alkanes, dienes acetaldehyde could further contribute formation aromatics. Moreover, construct general mechanism applicable series CO-coupled aromatics synthesis offering distinctive insights strategies optimization efficiency. The role reactions unclear. reveal hydrogen transfer mediated by identified superior over

Language: Английский

Conversion of dimethyl ether to hydrocarbons catalyzed by Pd-loaded *MRE zeolites

Catalysis Today, Journal Year: 2025, Volume and Issue: unknown, P. 115258 - 115258

Published: March 1, 2025

Language: Английский