Aqueous zinc-ion batteries (AZIBs) are promising contenders for energy storage systems owing to their low cost and high safety. However, their practical application is hindered by uncontrolled Zn dendrites and other side reactions. Here, the three-dimensional (3D) TiO₂/Cu₂Se/C heterostructure layer derived from MXene/Cu-MOF is constructed on the Zn anode to control the deposition/dissolution behavior, which has numerous active sites, better electrical conductivity and excellent structural stability. Based on DFT calculation, the built-in electric field (BIEF) formed of TiO₂/Cu₂Se/C can enhance charge transfer and ionic diffusion to inhibit the dendrites. Furthermore, hydrophobic coating has the ability to impede the corrosion and hydrogen evolution reaction (HER) of zinc anode. Thus, TiO₂/Cu₂Se/C@Zn enable the stable and reversible Zn plating/stripping process with the outstanding lifetime of 1100 h at 2 mA·cm^–2 and even 650 h at 10 mA·cm^–2. The batteries constructed with commercial MnO₂ cathodes demonstrate the remarkable capacity (248.7 mAh·g⁻¹ at 0.1 A·g⁻¹) and impressive cycle stability (with 71.3% capacity retention after 300 cycles). As well as extending the life of AZIBs, this study is also motivating for other metal anode based secondary batteries.

Compared with NiCo-LDH, the as-obtained Ti-doped NiCo-LDH with abundant M–O–Ti (M = Ni, Co) bonds and oxygen vacancies exhibits excellent oxygen evolution reaction performance and water splitting activity.

NiMo-based materials are promising candidates for alkaline overall water splitting. Unfortunately, the catalytic activity of most nickel–molybdenum based electrocatalysts is still far below the standard for practical applications. Therefore, the development of new nickel–molybdenum-based multi-component catalysts is expected to achieve complementary advantages and improve electrocatalytic water splitting activity. Herein, we have synthesized a multi-phase heterostructured electrocatalyst grown on NiMoO₄ nanorods using the strategy of simultaneous phosphatization and sulfidation. The interface formed between multi-phase heterostructures plays a crucial role in solar-enhanced overall water splitting. According to the experimental results, at a current density of 10 mA cm⁻², the required overpotentials of MoP₄/Ni₃S₂/MoO₃/α-NiMoO₄/β-NiMoO₄ (NiMo-PS@NF) catalysts for the HER and OER are as low as 35 mV and 211.8 mV, respectively. The overall water splitting cell voltage is as low as 1.391 V (10 mA cm⁻²) due to the high intrinsic activity and efficient electron transfer efficiency. Meanwhile, the bifunctional electrocatalyst can operate continuously for at least 65 hours at 100 mA cm⁻² current density. Notably, this electrocatalyst exhibits enhanced electrocatalytic water splitting activity under simulated sunlight irradiation. Surprisingly, the electrocatalyst exhibits a solar-to-hydrogen efficiency of 19.42% in a photoelectric coupled water splitting system. In addition, the density functional theory (DFT) results are in agreement with the experimental results. This work provides a new idea for improving electrocatalytic activity by rational use of solar energy.

MXenes, as highly promising two-dimensional (2D) materials, have attracted significant attention in the field of photocatalytic water splitting. However, the enormous diversity of material structures and the substantial costs associated with experimental validation have hindered the exploration of MXenes' potential. In this work, we obtained property data for 213 different MXene structures through density functional theory (DFT) calculations and subsequently developed an atomic descriptor suitable for MXenes. Building upon this foundation, we established two machine learning (ML) prediction models, used the predicted data to perform high-throughput screening of numerous MXene structures, and finally conducted theoretical validation using the Heyd–Scuseria–Ernzerhof (HSE06) method and ab initio molecular dynamics simulations. The results show that the coefficient of determination (R2) of the two optimal prediction models reached 95% and 93%, respectively. Through high-throughput screening, 21 photocatalyst candidates were identified from 23 857 MXene structures, among which YTaC(OCl)(NCS) and Y2CFH exhibit high optical absorption coefficients (>1 × 105 cm−1), solar-to-hydrogen (STH) efficiencies (>14%), and thermodynamic stability. This work establishes an integrated strategy combining ML, DFT, and high-throughput screening, providing an effective approach for discovering and investigating potential MXene photocatalysts.