Work

A DFT Study of CO2 Hydrogenation on Faujasite‐Supported Ir4 Clusters: on the Role of Water for Selectivity Control

Year: 2016

Type: article

Abstract: Reaction mechanisms for the catalytic hydrogenation of CO2 by faujasite‐supported Ir4 clusters were studied by periodic DFT calculations. The reaction can proceed through two alternative paths. The thermodynamically favoured path results in the reduction of CO2 to CO, whereas the other, kinetically preferred channel involves CO2 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 Ir4 cluster by opening low‐energy reaction channels for CO2 conversion.

Source: ChemCatChem

DOI: 10.1002/cctc.201600644

Authors: Bartłomiej M. Szyja, Daniel Smykowski, Jerzy Szczygieł, Emiel J. M. Hensen, Evgeny A. Pidko

Institutions: Wrocław University of Science and Technology, Eindhoven University of Technology

Language: English

Topic: Catalysts for Methane Reforming

Subfield: Catalysis

Field: Chemical Engineering

Domain: Physical Sciences

SDG: Climate action

Open Access status: hybrid

Estimated APC paid: $4,500