期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 20, 期 10, 页码 6905-6916出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cp06336a
关键词
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资金
- EPSRC [EP/N009533/1, EP/F067496]
- Engineering and Physical Sciences Research Council [EP/N009533/1] Funding Source: researchfish
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.
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