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.
Highlights
It has been known since the seminal work of Levy and Boudart in 19731 that the addition of carbon to elemental transition metals can bestow the resulting materials with the properties of precious metals
Plane-wave basis sets were applied to the valence electrons, whereas the core electrons were described by the projected augmented wave method (PAW) developed by Blochl.[52]
The carbide crystal structures for ScC,[26] TiC,[27] VC,27 CrC,[28] CoC,[29] NiC,[30] YC,31 ZrC,[32] NbC,[33] d-MoC,[34] HfC,[27] TaC27 and WC35 were taken from the Inorganic Structure Database (ICSD).[56]
Summary
It has been known since the seminal work of Levy and Boudart in 19731 that the addition of carbon to elemental transition metals can bestow the resulting materials with the properties of precious metals. We intend to highlight aspects of these materials that relate to their potential future utilization as catalysts in the reduction of carbon dioxide (CO2). We have chosen this process as an example of a major aim of contemporary chemical science[7,8,9] and because many of the materials that have been used to catalyse such reactions, using CO2 as a feedstock on pathways to fuels and chemicals, are made from expensive metals,[10,11] or have low catalytic activity.[12] Excitingly, some TMCs have been shown to hydrogenate CO213–16 and such activity hints at the prospect of a possible integrated industrial approach for H2 generation and CO2 conversion
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