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Issue 11, 2006
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Remarks on catalytic reduction of CO2, H+ and H2 by monovalent Ni

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Abstract

Prompted by catalysis of CO2 electroreduction by a tetraazamacrocyclic Ni(I)(cyclam) complex (cyclam = 1,4,8,11-tetraazacyclotetradecane), we examine theoretically the possibility of H2 reduction by this molecule. We show that the process 2 Ni(I) + H2 → 2 {Ni(II)(H)} is thermodynamically facile, and that H2 could be reduced by a binuclear Ni(I) complex in two concerted 1e processes. Our calculations also indicate that hydride complexes of Ni(III)(cyclam) are significantly unstable thermodynamically and therefore they are unlikely to serve as intermediates in process of H2 evolution from water.

Graphical abstract: Remarks on catalytic reduction of CO2, H+ and H2 by monovalent Ni

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Publication details

The article was received on 14 Nov 2005, accepted on 20 Jan 2006 and first published on 09 Feb 2006


Article type: Paper
DOI: 10.1039/B516113D
Citation: Phys. Chem. Chem. Phys., 2006,8, 1340-1345
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    Remarks on catalytic reduction of CO2, H+ and H2 by monovalent Ni

    W. Grochala, Phys. Chem. Chem. Phys., 2006, 8, 1340
    DOI: 10.1039/B516113D

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