A DFT study of CO2 hydrogenation on faujasite supported Ir4 clusters: on the role of water for selectivity control
作者： Bartłomiej M. Szyja , Daniel Smykowski , Jerzy Szczygieł , Emiel J. M. Hensen , Evgeny A. Pidko
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摘要: Reaction mechanisms for the catalytic hydrogenation of CO2 by faujasite-supported Ir4 clusters were studied periodic DFT calculations. The reaction can proceed through two alternative paths. thermodynamically favoured path results in reduction to CO, whereas other, kinetically preferred channel involves formic acid under water-free conditions. Both paths are promoted amounts water confined inside zeolite micropores with a stronger promotion effect path. Co-adsorbed facilitates cooperation between Bronsted sites and cluster opening low-energy channels conversion.
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