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Issue 16, 2017
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Theoretical insights into the nature of synergistic enhancement in bimetallic CoTiAlPO-5 catalysts for ammonia activation

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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

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Publication details

The article was received on 15 May 2017, accepted on 26 Jun 2017 and first published on 27 Jun 2017


Article type: Paper
DOI: 10.1039/C7CY00965H
Citation: Catal. Sci. Technol., 2017,7, 3474-3480
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    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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