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Issue 10, 2018
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Bulk and surface properties of metal carbides: implications for catalysis

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Abstract

We present a comprehensive study of the bulk and surface properties of transition metal carbides with rock salt structures and discuss their formation energies and electronic structures. The bonding character of the materials is shown to be dependent on the periodic position of the transition metal as well as the surface termination, which in turn tunes the densities of states and electronic surface properties. Specific focus is given to the possible catalytic implications of the surface properties on CO2 hydrogenation.

Graphical abstract: Bulk and surface properties of metal carbides: implications for catalysis

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Publication details

The article was received on 15 Sep 2017, accepted on 22 Dec 2017 and first published on 20 Feb 2018


Article type: Paper
DOI: 10.1039/C7CP06336A
Phys. Chem. Chem. Phys., 2018,20, 6905-6916
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    Bulk and surface properties of metal carbides: implications for catalysis

    M. G. Quesne, A. Roldan, N. H. de Leeuw and C. R. A. Catlow, Phys. Chem. Chem. Phys., 2018, 20, 6905
    DOI: 10.1039/C7CP06336A

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