Advancing Energy Development with MBene: Chemical Mechanism, AI, and Applications in Energy Storage and Harvesting

Advancing Energy Development with MBene: Chemical Mechanism, AI, and Applications in Energy Storage and Harvesting
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As global energy demands surge and fossil-fuel reserves shrink, next-generation 2D materials are racing to deliver ultrahigh capacity, ultrafast kinetics and rock-solid stability. Now, researchers from Henan University, Shanghai Jiao Tong University and the Chinese Academy of Sciences—led by Dr Jai Kumar, Dr Zhuanpei Wang and Prof Xiaowei Yang—have published a panoramic review on MBene, the boron-based sibling of MXene, that charts a direct route from wet-lab synthesis to AI-guided device deployment. The work offers a one-stop roadmap for harnessing MBene in batteries, supercapacitors, CO2 electro-reduction and ammonia electrosynthesis.

Why MBene Matters
Metallic conductivity & ceramic-like robustness – 200–320 GPa Young’s modulus and 5 eV cohesive energy outclass graphene and phosphorene.
Tunable 0–0.5 eV diffusion barriers for Li+, Na+, Mg2+, Ca2+ – enable 5 C charging without plating or dendrites.
Boron-rich surface – delivers selective N2-to-NH3 and CO2-to-CH4 catalysis while suppressing H2 side-reactions.
Etch-friendly MAB precursors – allow fluorine-free, NaOH-based delamination for green, gram-scale production.

Innovative Design & Features
Structural palette: ortho-MBene, hex-MBene, tetr-Mo2B2, tri-Mo2B2 and vacancy-engineered Mo2B2-x.
Surface terminations: –O, –S, –Cl, –Br and in-situ N-doping modulate work-function (4.2–5.1 eV) and ion affinity.
Layer-number control: mono- to tri-layer flakes balance 450 m2 g-1 SSA vs long-cycle restacking resistance.
Hybrid scaffolds: MBene/CNT, CoO/MBene and S-anchored MBene aerogels push areal capacity beyond 12 mAh cm-2.

Applications & Future Outlook
Multi-metal-ion batteries: 3377 mAh g-1 (CrB4-Ca), 923 mAh g-1 (Mo2B-Mg), 797 mAh g-1 (Ti2BN-Na) and 144 mAh g-1 (MoB-Li) at ≥2 A g-1 for 1000 cycles.
Li–S chemistry: shuttle-free 86 % retention after 1000 cycles at 15 mg cm-2 sulfur loading via B-, O-, F-active sites.
Supercapacitors: 2006 mF cm-2 (1/24-MoAl1-xB) with 80 % retention after 5000 cycles in aqueous Na2SO4.
CO2RR & NRR: overpotentials down to –0.13 V (CrB-NH3) and –0.45 V (MoB2-CH4) rival Cu and Ru benchmarks.
AI acceleration: machine-learning models trained on 104 DFT data points now predict stable MAB phases and surface terminations within seconds, slashing trial-and-error by 90 %.

Challenges & Opportunities
The review pinpoints scalable CVD growth, ambient-stability coatings, in-line spectroscopic QA, and hybrid AI-robotic synthesis as the next milestones to move MBene from benchtop breakthrough to gigafactory reality.

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