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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 , chemistry , formic acid , cluster (spacecraft) , zeolite , selectivity , 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.