Solid solutions of flexible host-guest supramolecules for tuning molecular motion and phase transitions.

By utilizing a supramolecular complex rather than an individual molecule as a deformable and elastic substitutional component, we put forward a solid-solution strategy and demonstrate an example of how two related yet non-isostructural crystalline host-guest compounds can form molecular solid solutions. Interestingly, such a strategy can effectively and continuously modulate the molecular motion and phase transition in them, as revealed by the variable-temperature/frequency dielectric responses.

Synergistic Effect of Boron Nitride and Carbon Domains in Boron Carbide Nitride Nanotube Supported Single-Atom Catalysts for Efficient Nitrogen Fixation.

Developing the low-cost and efficient single-atom catalysts (SACs) for nitrogen reduction reaction (NRR) is of great importance while remains as a great challenge. The catalytic activity, selectivity and durability are all fundamentally related to the elaborate coordination environment of SACs. Using first-principles calculations, we investigated the SACs with single transition metal (TM) atom supported on defective boron carbide nitride nanotubes (BCNTs) as NRR electrocatalysts.

Synergistic Effect of Surface-Terminated Oxygen Vacancy and Single-Atom Catalysts on Defective MXenes for Efficient Nitrogen Fixation.

The production of ammonia (NH) from molecular dinitrogen (N) under ambient conditions is of great significance but remains as a great challenge. Using first-principles calculations, we have investigated the potential of using a transition metal (TM) atom embedded on defective MXene nanosheets (TiCO and TiCO with a Ti vacancy) as a single-atom electrocatalyst (SAC) for the nitrogen reduction reaction (NRR). The TiCO nanosheet with Mo and W embedded, and the TiCO nanosheet with Cr, Mo, and W embedded, can significantly promote the NRR while suppressing the competitive hydrogen evolution reaction, with the low limiting potential of -0.

Metal-Free Boron Nitride Nanoribbon Catalysts for Electrochemical CO Reduction: Combining High Activity and Selectivity.

Developing metal-free catalysts for reduction of CO into energy-rich products is a popular yet very challenging topic. Using density functional theory calculations, we investigated the electrocatalytic performance of C-doped and line-defect (Ld)-embedded boron nitride nanoribbons (BNNRs) for CO reduction reaction (CRR). Because of the presence of bare edge B atoms neighboring to C dopant and C dimer as active sites, defective BNNRs exhibit high CRR catalytic activity and selectivity.