Query：
学者姓名：肖建华
Refining：
Year
Type
Indexed by
Source
Complex
Co-
Language
Clean All
Abstract ：
Traditional trial-and-error methods are inefficient and costly in discovering novel solvents for next-generation magnesium (Mg) metal-based batteries. Therefore, this work establishes a simple yet efficient screening criterion for solvents by integrating artificial intelligence techniques with a virtual molecular database, potentially revolutionizing the traditional solvent design pathway. A total of 823 solvents are generated using a self-developed algorithm, and LUMO, Delta LUMO, ESPmin, ESPmax , and Eb are identified to establish the screening criterion through the analysis with machine learning (ML) models. Eighteen candidate solvents are successfully identified, and two of which are subsequently selected and experimentally validated, i.e., C1COCOC1 and COCC(C)OC (abbreviated as "DOX" and "DMP"). Notably, neither of these solvents has been previously reported for use in Mg batteries. Experimental results indicate that the DOX solvent, when paired with the Mg boron-based salt, i.e., Mg[B(hfip)4]2, can significantly enhance the electrochemical performance. At a current density of 1.0 mAcm-2, the average coulombic efficiency for Mg plating/stripping reaches 99.54 % after 5200 cycles. Furthermore, the Mg//Cu cell achieves a cumulative capacity exceeding 2000 mAhcm-2, surpassing previously reported results. In summary, this work establishes a virtual molecular database and develops a streamlined screening methodology for Mg battery solvents based on their physicochemical properties, reducing the candidate pool from 823 to 18 and improving efficiency by nearly 50-fold. This research paradigm is not limited to the development of Mg batteries and can be readily extended to the exploration of other battery systems.
Keyword ：
dox dox generative artificial intelligence generative artificial intelligence mg metal batteries mg metal batteries solvent screening solvent screening virtual molecular database virtual molecular database
Cite：
Copy from the list or Export to your reference management。
| GB/T 7714 | Gao, Xiang , Yang, Ao-Qi , Yu, Wen-Bei et al. Generative Artificial Intelligence Navigated Development of Solvents for Next Generation High-Performance Magnesium Batteries [J]. | ADVANCED MATERIALS , 2025 . |
| MLA | Gao, Xiang et al. "Generative Artificial Intelligence Navigated Development of Solvents for Next Generation High-Performance Magnesium Batteries" . | ADVANCED MATERIALS (2025) . |
| APA | Gao, Xiang , Yang, Ao-Qi , Yu, Wen-Bei , Zhou, Jia-Cong , Pei, Mao-Jun , Chen, Jia-Cheng et al. Generative Artificial Intelligence Navigated Development of Solvents for Next Generation High-Performance Magnesium Batteries . | ADVANCED MATERIALS , 2025 . |
| Export to | NoteExpress RIS BibTex |
Version ：
Abstract ：
Passivation of magnesium (Mg) anode in the chloride-free magnesium bis(trifluoromethanesulfonyl)imide (Mg(TFSI)(2)) electrolyte is a key challenge for Mg metal batteries. Tailoring solvation structure and solid electrolyte interphase (SEI) has been considered an effective strategy. Herein, a series of imidazole co-solvents with different branched-chain structures (methyl, ethyl, and propyl) are introduced into the Mg(TFSI)(2)-ether electrolyte to address the passivation issue. The ion-solvent interaction, interfacial adsorption effect, and SEI formation are comprehensively studied by theoretical calculations and experimental characterizations. Through molecular structure analysis, the long-chain 1-propylimidazole (PrIm) exhibits a strong coordination ability to Mg2+ and a favorable parallel adsorption configuration on the Mg surface. As a result, PrIm co-solvent can not only restructure the solvation sheath of Mg2+, but also act as a dynamic protective shield to repel a part of TFSI- and 1,2-dimethoxyethane (DME) away from the Mg surface. Benefiting from the synergistic regulation effect of interfacial chemistry and ion-solvent interactions, the chloride-free Mg(TFSI)(2)-DME + PrIm electrolyte ensures minimal interface passivation and achieves highly reversible Mg plating/stripping. This work provides a guiding strategy for solvation structure regulation and interface engineering for rechargeable Mg metal batteries.
Keyword ：
Adsorption Adsorption Imidazole co-solvent Imidazole co-solvent Magnesium metal battery Magnesium metal battery Mg(TFSI)(2) electrolyte Mg(TFSI)(2) electrolyte Solvation structure Solvation structure
Cite：
Copy from the list or Export to your reference management。
| GB/T 7714 | Yang, Aoqi , Gao, Xiang , Pei, Maojun et al. Synergistic Effects of Interfacial Chemistry and Ion-Solvent Interactions to Enable Reversible Magnesium Metal Anode in Chloride-Free Mg(TFSI)2 Electrolytes [J]. | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2025 , 64 (23) . |
| MLA | Yang, Aoqi et al. "Synergistic Effects of Interfacial Chemistry and Ion-Solvent Interactions to Enable Reversible Magnesium Metal Anode in Chloride-Free Mg(TFSI)2 Electrolytes" . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 64 . 23 (2025) . |
| APA | Yang, Aoqi , Gao, Xiang , Pei, Maojun , Zhou, Jiacong , Wang, Honggang , Liao, Can et al. Synergistic Effects of Interfacial Chemistry and Ion-Solvent Interactions to Enable Reversible Magnesium Metal Anode in Chloride-Free Mg(TFSI)2 Electrolytes . | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2025 , 64 (23) . |
| Export to | NoteExpress RIS BibTex |
Version ：
Abstract ：
Dendrite growth and high-voltage capacity fade conundrums persist as key barriers in lithium-metal batteries (LMBs). Although LiNO3 effectively optimizes interfacial chemistry as an electrolyte additive, its application remains hampered by limited carbonate-electrolyte solubility and self-depleting behavior during extended cycling. This study presents an innovative interfacial engineering strategy through the strategic incorporation of LiNO3-impregnated hollow mesoporous silica composites (HMS@LiNO3) onto separator surfaces to achieve dualinterface modulation. Capitalizing on the strong adsorption capability of HMS within the high-dielectric ethylene carbonate, a nitrate-rich solvation structure is lastingly established at the anode interface. The configuration facilitates the formation of a Li3N-enriched solid electrolyte interphase with superior ionic conductivity, effectively enhancing lithium deposition kinetics while inhibiting dendritic growth. Concurrently, the cathode interface benefits from a controlled nitrate-lean solvation sheath that preferentially undergoes oxidative decomposition, generating a robust protective layer to mitigate electrolyte decomposition under 4.5 V operation. As a result, the lifetime in Li plating/stripping exceeds 1800 h and the average Coulombic efficiency is as high as 98.25 % over 350 cycles. The matched NCM811//Li full cell exhibits a high-capacity retention rate of 80.38 % after 500 cycles at a cut-off voltage of 4.5 V, providing valuable guidance into the development of long-life highvoltage LMBs.
Keyword ：
Functional separator Functional separator High voltage High voltage Hollow mesoporous silica Hollow mesoporous silica Lithium dendrites Lithium dendrites Solvation structure Solvation structure
Cite：
Copy from the list or Export to your reference management。
| GB/T 7714 | Liao, Can , Zheng, Tuning , Zhu, Junfei et al. Engineering durable nitrate-enriched solvation sheaths in carbonate electrolytes through functional separator design for high-voltage lithium metal batteries [J]. | NANO ENERGY , 2025 , 142 . |
| MLA | Liao, Can et al. "Engineering durable nitrate-enriched solvation sheaths in carbonate electrolytes through functional separator design for high-voltage lithium metal batteries" . | NANO ENERGY 142 (2025) . |
| APA | Liao, Can , Zheng, Tuning , Zhu, Junfei , Lin, Xin , Duan, Song , Xiao, Jianhua et al. Engineering durable nitrate-enriched solvation sheaths in carbonate electrolytes through functional separator design for high-voltage lithium metal batteries . | NANO ENERGY , 2025 , 142 . |
| Export to | NoteExpress RIS BibTex |
Version ：
Export
| Results： |
Selected to |
| Format： |
