The g-C 3 N 4 with dual defect sites exhibits excellent photocatalytic H 2 O generation activity and selectivity, the key role of each site in surface reaction mechanism is revealed.

Bismuth-rich bismuth oxyhalides (Bi–O–X; X = Cl, Br, I) display high photocatalytic reduction activity due to the promoting conduction band potential. In this work, two Bi5O7I nanosheets with different dominant facets were synthesized using either molecular precursor hydrolysis or calcination. Crystal structure characterizations, included X-ray diffraction patterns (XRD), field emission electron microscopy and fast Fourier transformation (FFT) images, showed that calcination resulted in...

The 2D material single-layer MnPSe3 would be a promising photocatalyst for water splitting, as indicated by the proper positions of band edges, strong absorption in visible-light spectrum, broad applicability (pH = 0 – 7), and high carrier mobility. Since experimental realization graphene,1 materials have been receiving significant attention due to their unique physical chemical properties which mainly arise from topological effects surface-bulk ratios. Graphene has predominated most widely...

Metal–organic frameworks (MOFs) are porous materials synthesized by combining inorganic and organic molecular building blocks into crystalline networks of distinct topologies.

Abstract With the development of modern society, requirement for energy has become increasingly important on a global scale. Therefore, exploration novel materials renewable technologies is urgently needed. Traditional methods are difficult to meet requirements science due long experimental period and high cost. Nowadays, machine learning (ML) rising as new research paradigm revolutionize discovery. In this review, we briefly introduce basic procedure ML common algorithms in science,...

By means of first-principles computations, we screened a series transition metal atom anchored C₂N monolayers (TM_x@C₂N) as bifunctional electrocatalysts for both HER and OER.

A Ti-anchored Ti₂CO₂ monolayer exhibits high activity comparable to many noble metal catalysts for low-temperature CO oxidation.

MXene, a new kind of two-dimensional (2D) material, has unique combination excellent physical and chemical properties. Via computations on density functional theory deformation potential theory, we investigated the electronic structure predicted carrier mobility Ti2CO2 (a typical MXene) monolayers nanoribbons. The monolayer is semiconductor with band gap 0.91 eV, hole in reaches 104 orders magnitude along both x y directions, which much higher than that MoS2, while electron about two lower....

By first-principles computations, we investigated the electrocatalysis of transition metal atom-anchored C₂N monolayers (TM_x@C₂N, <italic>x</italic> = 1 or 2) for N₂ fixation and proposed that Mo₂@C₂N is a promising electrocatalyst reduction to NH₃.

We investigated the reduction of CO₂at oxygen vacancy on MXene monolayers and Ti₂CO₂exhibited best catalytic performance. Moreover, we proposed that CO H₂can introduce sufficient vacancies O-terminated MXene.

Noble-metal-free, durable, and high-efficiency electrocatalysts for oxygen reduction evolution reaction (ORR/OER) are vital rechargeable Zn-air batteries (ZABs). Herein, a flexible free-standing carbon fiber membrane immobilized with atomically dispersed Fe-N4 /C catalysts (Fe/SNCFs-NH3 ) is synthesized used as air cathode ZABs. The intertwined fibers hierarchical nanopores facilitate the gas transportation, electrolyte infiltration electron transfer. large specific surface area exposes high...

Abstract The co‐insertion of dual ions can often offer enhanced electrochemical performance for the aqueous zinc batteries. Although insertion non‐metallic has been achieved in batteries, chemistry cations is still a challenge. Here, reversible H + /NH 4 co‐insertion/extraction mechanism was developed an Zn/MnO 2 battery system. synergistic effect between endows batteries with fast kinetics ion diffusion and structure evolution MnO . As result, displays excellent rate capability cycling...

Abstract As the energy crisis and environmental issues become increasingly serious, photocatalytic water splitting has received extensive attention as a promising method for production of clean energy. However, available photocatalysts still have long way to go. In light inherent advantages 2D materials, reducing thickness nanosheets monolayers is an effective strategy achieve high activity. this work, over 50 000 inorganic compounds from Materials Project Database are screened, 205 layered...

Fe–N–C electrocatalysts have emerged as promising substitutes for Pt-based catalysts the oxygen reduction reaction (ORR). However, their real catalytic active site is still under debate. The underlying roles of different types coordinating N including pyridinic and pyrrolic in performance require thorough clarification. In addition, how to understand pH-dependent activity another urgent issue. Herein, we comprehensively studied 13 N-coordinated FeNxC configurations corresponding ORR through...

Abstract Li‐CO 2 batteries could skillfully combine the reduction of “greenhouse effect” with energy storage systems. However, still suffer from unsatisfactory electrochemical performances and their rechargeability is challenged. Here, it reported that a composite Ni nanoparticles highly dispersed on N‐doped graphene (Ni‐NG) 3D porous structure, exhibits superior discharge capacity 17 625 mA h g −1 , as air cathode for batteries. The these efficient cathodes sustain 100 cycles at cutoff 1000...

Abstract The exploration of catalysts for energy conversion lies at the center sustainable development. combination experimental and computational approaches can provide insights into inner laws between catalytic performance structural electronic properties catalysts. Owing to inherent advantages 2D materials over their 3D counterparts, including high specific surface area abundant defects that could sufficient active sites, are promising candidates have attracted wide interest in catalysis....

Electroreduction of CO2 is one the most potential ways to realize recycle and energy regeneration. The key promoting this technology development high-performance electrocatalysts. Generally, high-throughput computational screening contributes a lot materials innovation, but still consumes much time resource. To achieve efficient exploration electrocatalysts for reduction, we created machine learning model based on an extreme gradient boosting regression (XGBR) algorithm simple features. Our...

Abstract For the separation of ethane from ethylene, it remains challenging to target both high C 2 H 6 adsorption and selectivity in a ‐selective material. Herein, we report reversible solid‐state transformation labile hydrogen‐bonded organic framework generate new rod‐packing desolvated (ZJU‐HOF‐1) with suitable cavity spaces functional surfaces optimally interact . ZJU‐HOF‐1 thus exhibits simultaneously uptake (88 cm 3 g −1 at 0.5 bar 298 K) /C 4 (2.25), which are significantly higher...