The coexistence of ferroelectricity and magnetism in VOCl2 monolayer which is mechanically strippable from the bulk material offers a tantalizing potential for high-density multistate data storage.

We demonstrated from first-principles the C3N5 multilayers as high-efficient photocatalysts for overall water splitting. The redox ability of the photogenerated carriers is high enough to drive HER and OER without using sacrificial reagents.

The designability of metal–organic frameworks (MOFs) offers a promising platform for development of multifunctional electrocatalysts for hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and oxygen reduction reaction (ORR) which are long-desired in wide-range applications, such as overall water splitting, fuel cells, and metal–air batteries. On the basis of the recent experimental progresses, we proposed from first-principles a family of two-dimensional (2D) MOFs, consisting of transition metal (TM) atoms (TM = Fe–Zn) and 2,3,6,7,10,11-hexaiminotriphenylene (C18H12N6) functional group (HITP), namely TM3(HITP)2, with versatile multifunctional catalytic activity, which can be ascribed to synergistic effects of TM and organic ligands. Cu3(HITP)2 can serve as a bifunctional catalyst for HER and OER, while Fe3(HITP)2, Co3(HITP)2, and Zn3(HITP)2 are promising for both OER and ORR. The overpotentials of these TM3(HITP)2 monolayers are comparable or even superior to those of the well-developed noble catalysts. The tunable catalytic activity in the TM3(HITP)2 opens an avenue for design of low-cost and multifunctional catalysts and may find applications in the fields of clean and renewable energy.

Although lithium–sulfur batteries have high theoretical energy density of 2600 Wh kg−1, the sluggish redox kinetics of soluble liquid polysulfide intermediates during discharge and charge is one of the main reasons for their limited battery performance. Designing highly efficient electrocatalysts with a core–shell like structure for accelerating polysulfide conversion is vital for the development of Li–S batteries. Herein, core–shell MoSe2@C nanorods are proposed to manipulate electrocatalytic polysulfide redox kinetics, thereby improving the Li–S battery performance. The 1D MoSe2@C is synthesized via a facile hydrothermal and subsequent selenization reaction. The electrocatalysis of MoSe2 is confirmed by the analysis of symmetric batteries, Tafel curves, changes of activation energy, and lithium‐ion diffusion. Density functional theory calculations also prove the low Gibbs free energy of the reaction pathway and the lithium‐ion diffusion barrier. Therefore, the Li–S batteries using MoSe2 electrocatalyst exhibit an excellent rate performance of 560 mAh g−1 at 1 C with a high sulfur loading of 3.4 mg cm−2 and an areal capacity of 4.7 mAh cm−2 at a high sulfur loading of 4.7 mg cm−2 under lean electrolyte conditions. This work provides a deeper insight into regulation of polysulfide redox kinetics in electrocatalysts for Li–S batteries.

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