Issue 16, 2017

Theoretical insights into the nature of synergistic enhancement in bimetallic CoTiAlPO-5 catalysts for ammonia activation

Abstract

Bimetallic catalytic synergy, the concurrent action of two different metal ions in the same material, has resulted in improved efficiency in many catalytic systems and for a range of chemical processes. Via a computational mechanistic study, we investigate the catalytic benefits of the bimetallic CoTiAlPO-5 material in comparison to the monometallic CoAlPO-5 system, on the activation of NH3. The presence of Ti in a framework site adjacent to Co stabilises the Co(II) oxidation state, and increases the Co(III)/Co(II) reduction potential. We show that this change lowers the activation barrier for the homolytic H extraction from NH3 by Co(III), from 162 kJ mol−1 in the monometallic CoAlPO-5 catalyst to 140 kJ mol−1 in the bimetallic CoTiAlPO-5 (175 and 111 kJ mol−1 respectively when considering both dispersion and free energy corrections). Elucidation of mechanistic details through computational studies can make significant contributions to the rational design of catalytic materials.

Graphical abstract: Theoretical insights into the nature of synergistic enhancement in bimetallic CoTiAlPO-5 catalysts for ammonia activation

Supplementary files

Article information

Article type
Paper
Submitted
15 May 2017
Accepted
26 Jun 2017
First published
27 Jun 2017

Catal. Sci. Technol., 2017,7, 3474-3480

Theoretical insights into the nature of synergistic enhancement in bimetallic CoTiAlPO-5 catalysts for ammonia activation

M. E. Potter, K. McColl, F. Corà, A. B. Levy and R. Raja, Catal. Sci. Technol., 2017, 7, 3474 DOI: 10.1039/C7CY00965H

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