Novel Fe single-atom catalysts with highly coordinated Fe–N₄SP structures were designed via the multi-coordination-shell synergistic effect. The optimization of the catalysts enhances their ORR activity in alkaline/acidic media towards rechargeable Zn–air batteries.

Two-dimensional (2D) GaS, GaSe, and InSe were reported to be semiconductors and have been recently fabricated with potential applications in photoelectrics, where in-depth understanding from electronic structure is necessary. In addition, the thermal transport properties play a key role as to the thermal stability and the efficient heat dissipation for device operation, which are also necessary to be addressed. In this paper, we present a systematic first-principles study on the electronic, optical, and thermal transport properties for the representative group III–VI monolayer GaS, GaSe, and InSe. Our results indicate that monolayer GaS, GaSe, and InSe are semiconductors with an indirect bandgap. The predominant influence of interband transitions due to the large bandgap causes monolayer GaSe to possess the highest absorptivity along both “in-plane” and “out-of-plane” directions compared to the other two systems. Moreover, the lattice thermal conductivities (κ_L ) of these materials are found to be inversely proportional to their average atomic mass, but the decrease in thermal conductivity from GaS to GaSe is negligible in comparison to that of GaSe to InSe with a nearly equivalent mass difference. It is found that the underlying mechanism lies in the larger phonon relaxation time of GaSe caused by weaker anharmonicity. Our study provides a comprehensive understanding of the inherent physical properties of monolayer GaS, GaSe, and InSe, which would benefit their future applications in photoelectrics.

Two-dimensional (2D) materials have attracted tremendous interest due to their fascinating physical and chemical properties and promising applications in nano-electronics, where thermal transport plays a vital role in determining the performance of devices. In this paper, we present a first-principles study of the thermal transport properties of monolayer zinc oxide (ZnO), which has potential applications in nano-electronics and thermoelectrics. The thermal conductivity of monolayer ZnO is found to be as low as 4.5 W m⁻¹ K⁻¹ at 300 K, which is dramatically lower than those of bulk ZnO and lots of other 2D materials. A detailed analysis is performed in the framework of Boltzmann transport theory and electronic structure to understand low thermal conductivity. Most surprisingly, the thermal conductivity of monolayer ZnO slowly decreases with temperature and does not follow the conventional 1/T law. This unusual phonon transport behavior arises from the dominant contribution of optical phonon modes to the overall thermal transport in monolayer ZnO, which has been rarely reported in the literature, and the significantly increased specific heat of the high frequency (optical) phonon modes with increasing temperature, both of which compensate the decrease in the phonon relaxation time. Our study highlights the abnormal thermal transport properties of the new 2D material and we anticipate that this research will motivate the experimentalists to further study other physical and chemical properties of monolayer ZnO for its emerging applications in thermoelectrics, thermal circuits, and nano-/opto-electronics.