Quesne Matthew G, Roldan Alberto, de Leeuw Nora H, Catlow C Richard A
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff, CF10 3AT, UK.
Phys Chem Chem Phys. 2018 Mar 7;20(10):6905-6916. doi: 10.1039/c7cp06336a.
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 CO hydrogenation.
我们对具有岩盐结构的过渡金属碳化物的体相和表面性质进行了全面研究，并讨论了它们的形成能和电子结构。结果表明，这些材料的键合特性取决于过渡金属的周期位置以及表面终止情况，而这又反过来调节了态密度和电子表面性质。我们特别关注表面性质对CO加氢可能产生的催化影响。
