Two-dimensional graphitic metal carbides: structure, stability and electronic properties.

Nanotechnology(2023)

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摘要
Via first-principles computational modelling and calculations, we propose a new class of two-dimensional (2D) atomically thin crystals that contain metal-C3 (MC3) moieties periodically distributed in a graphenic lattice, which we referred to as 2D graphitic metal carbides (g-MCs). Most g-MCs are dynamically stable as verified by the calculated phonon spectra, and it is found that the calculated electronic band gaps and magnetic moments (per unit cell) of the g-MCs can range from 0 to 1.30 eV and 0 to 4.40 μB, respectively. Our detailed chemical bonding analyses reveal a unique bonding feature which manifests as the carbon-backbone-mediated metal-metal interactions. These interactions not only play an important role in understanding the magnetic properties of these materials but can also correlate to the dynamic stability of this class of crystals with the solid-state adaptive natural density partitioning analysis. Highly tunable electronic properties imply great potential of 2D g-MCs in various applications as exemplified by 2D g-MnC. With an exceptionally high loading of Mn atoms (~43 wt%), it could electrochemically synthesize formic acid with a modest limiting potential of -0.42 V. .
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关键词
electronic properties,two-dimensional
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