苏州大学江林&新加坡南洋理工大学陈晓东最新JACS丨ΔG描述符筛选锌电添加剂！
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TL;DR - A JACS paper from Soochow University (Jiang Lin) and NTU Singapore (Chen Xiaodong) introduces ΔG, an "electronically coupled interfacial energy" descriptor that fuses additive adsorption energy on Zn and interfacial charge transfer into one physically interpretable feature for machine-learning screening of aqueous zinc-battery electrolyte additives. It matters because it moves additive discovery from trial-and-error and isolated-molecule descriptors (HOMO/LUMO, hydrophobicity) to molecule–interface co-design.
- ΔG unifies adsorption energy (E_ads) and interfacial charge transfer (Δq); on an 84-formulation database with CE converted to LCE to amplify small reversibility differences, a random forest ranked ΔG as the dominant predictor while E_ads alone contributed little.
- Screening 12 untested candidates, DFT + the model flagged pentaerythritol (PTT) as low-ΔG/high-LCE; 0.05 M PTT gave 99.71% average CE in Zn||Cu over 470+ cycles at 1.0 mA cm⁻²/1.0 mAh cm⁻², >1000 h stable Zn||Zn cycling, and roughly 2× the lifetime of additives picked by intrinsic descriptors alone.
- Mechanism: MD/density profiles show PTT enriches at the Zn interface and displaces water without significantly disrupting Zn²⁺ solvation or the H-bond network (RDF, Raman); XPS and TOF-SIMS confirm a PTT- and anion-derived SEI (CHO⁻, CO₃⁻), suppressing HER, corrosion, and dendrites, with SEM showing dense uniform deposition.
- Zn–I₂ full cells with high loading remained stable at 25 °C and 60 °C under lean-electrolyte conditions (DOI: 10.1021/jacs.6c08057).
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苏州大学江林&新加坡南洋理工大学陈晓东最新JACS丨ΔG描述符筛选锌电添加剂！
TL;DR - A JACS paper from Soochow University (Jiang Lin) and NTU Singapore (Chen Xiaodong) introduces ΔG, an "electronically coupled interfacial energy" descriptor that fuses additive adsorption energy on Zn and interfacial charge transfer into one physically interpretable feature for machine-learning screening of aqueous zinc-battery electrolyte additives. It matters because it moves additive discovery from trial-and-error and isolated-molecule descriptors (HOMO/LUMO, hydrophobicity) to molecule–interface co-design.
- ΔG unifies adsorption energy (E_ads) and interfacial charge transfer (Δq); on an 84-formulation database with CE converted to LCE to amplify small reversibility differences, a random forest ranked ΔG as the dominant predictor while E_ads alone contributed little.
- Screening 12 untested candidates, DFT + the model flagged pentaerythritol (PTT) as low-ΔG/high-LCE; 0.05 M PTT gave 99.71% average CE in Zn||Cu over 470+ cycles at 1.0 mA cm⁻²/1.0 mAh cm⁻², >1000 h stable Zn||Zn cycling, and roughly 2× the lifetime of additives picked by intrinsic descriptors alone.
- Mechanism: MD/density profiles show PTT enriches at the Zn interface and displaces water without significantly disrupting Zn²⁺ solvation or the H-bond network (RDF, Raman); XPS and TOF-SIMS confirm a PTT- and anion-derived SEI (CHO⁻, CO₃⁻), suppressing HER, corrosion, and dendrites, with SEM showing dense uniform deposition.
- Zn–I₂ full cells with high loading remained stable at 25 °C and 60 °C under lean-electrolyte conditions (DOI: 10.1021/jacs.6c08057).