Two-dimensional (2D) transition metal carbonitrides (MXene) have attracted growing interest in electrocatalytic hydrogen production due to its structural and electronic properties. In this work, the hydrogen evolution reaction (HER) activity of all 64 O-terminated ordered double transition metal carbonitrides in the form of M′2M″CNO2 (M′ = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta; M″ = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta) has been investigated by well-defined density functional theory (DFT) calculations. The results indicate that there are 11 M′2M″CNO2-MXene candidates whose HER performance is superior to that of Pt. Moreover, according to the stability screening, it is proved that Ti2NbCNO2, Mo2TiCNO2, and Ti2VCNO2 are more stable than other candidates. Especially, Ti2NbCNO2 have the potential to be perfect HER catalyst with the small Gibbs free energies of hydrogen adsorption (ΔGH) value of 0.02 eV, abundant catalytic sites on the C-side, and better stability. This work paves the way on designing excellent HER catalyst candidates based on M′2M″CNO2-MXenes.

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Double-transition-metal MXenes (D-MXenes) have been widely pursued in the advancement of the renewable energy storage technology in recent years. In this work, the hydrogen evolution reaction (HER) catalytic mechanism of several oxygen-terminated D-MXenes with the chemical formula of M′2M″C2O2 (M′ = Mo, Cr; M″ = Ti, V, Nb, Ta) is theoretically studied. For comparison, the corresponding monometallic MXenes (M-MXenes, M′3C2O2) are fairly compared by means of the density functional theory calculations. Based on our theoretical results, the HER performance of M-MXenes can be improved by constructing a “sandwich-like” ordered D-MXene configuration. Moreover, the HER performance of Mo-based D-MXenes (Mo2M″C2O2) is superior to that of Cr-based D-MXenes (Cr2M″C2O2), which highlights that the HER activity of Mo2VC2O2 and Mo2NbC2O2 is better than that of Pt(111). This work not only unravels the HER mechanism of D-MXenes (M′2M″C2O2) but also paves the way in designing emergent MXene-based HER electrocatalysts with high efficiency.

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Studies based on ab initio density functional theory show that the modulated structures of BiO surfaces of cuprate Bi2212 superconductors are spontaneously formed and closely related to the reconstructions of BiO surfaces. The reconstructions of BiO layers occur both on the surface and in the bulk, accompanied with the formations of BiO-zigzag chains and Bi 2 O 2 quadrilaterals. The structural modulations of the BiO surface are along the b axis, perpendicular to the BiO-zigzag chains along the a axis. Our calculations provide a unified understanding of the formation of modulating structures in Bi2212. Another interesting result is that electronic structures of BiO surfaces are significantly influenced by the CuO 2 layer beneath because of the structural modulations and reconstructions.

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