A DFT Study of CO 2  Hydrogenation on Faujasite‐Supported Ir 4  Clusters: on the Role of Water for Selectivity Control | Zendy

Szyja Bartłomiej M. | Zendy; Smykowski Daniel | Zendy; Szczygieł Jerzy | Zendy; Hensen Emiel J. M. | Zendy; Pidko Evgeny A. | Zendy

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A DFT Study of CO 2 Hydrogenation on Faujasite‐Supported Ir 4 Clusters: on the Role of Water for Selectivity Control

Author(s) -

Szyja Bartłomiej M.,

Smykowski Daniel,

Szczygieł Jerzy,

Hensen Emiel J. M.,

Pidko Evgeny A.

Publication year - 2016

Publication title -

chemcatchem

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.497

H-Index - 106

eISSN - 1867-3899

pISSN - 1867-3880

DOI - 10.1002/cctc.201600644

Subject(s) - faujasite , catalysis , formic acid , chemistry , cluster (spacecraft) , selectivity , zeolite , adsorption , inorganic chemistry , photochemistry , organic chemistry , computer science , programming language

Reaction mechanisms for the catalytic hydrogenation of CO 2 by faujasite‐supported Ir 4 clusters were studied by periodic DFT calculations. The reaction can proceed through two alternative paths. The thermodynamically favoured path results in the reduction of CO 2 to CO, whereas the other, kinetically preferred channel involves CO 2 hydrogenation to formic acid under water‐free conditions. Both paths are promoted by catalytic amounts of water confined inside the zeolite micropores with a stronger promotion effect for the reduction path. Co‐adsorbed water facilitates the cooperation between the zeolite Brønsted acid sites and Ir 4 cluster by opening low‐energy reaction channels for CO 2 conversion.

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