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学者姓名：余文贝
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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
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| 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 . |
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Abstract ：
In situ grown copper (Cu) metal is commonly integrated with Cu2O to enhance charge separation and improve photocatalytic degradation of azo dyes, such as Orange II and Methyl orange (MO). However, limited solvent diffusion remains a critical challenge for effective pollutant removal. Inspired by the dandelion structure, this work synthesizes a Cu/Cu2O composite with an interconnected nanotube structure and hollow nanosphere, facilitating solvent transport and increasing active surface area. The optimized Cu/Cu2O-S3 catalyst achieves 93 % photodegradation efficiency of Orange II and maintains 98 % stability over five cycles at a concentration of 100 mgL-1, significantly outperforming MO. While previous studies have attributed this performance to the dihedral angle and planarity of Orange II, the role of photogenerated electron transport at the catalyst-dye interface is largely overlooked. Here, this work reveals that electron transfer from the 3d orbitals of Cu transfer to the 2p energy levels of N, C, O atoms, enhancing carrier mobility and binding interactions. Moreover, the extra alpha-OH group in Orange II promotes uniform electronic distribution and planar pi-bond formation, further improving photocatalytic performance. These insights provide a deeper understanding of photocatalytic mechanisms and offer valuable strategies for designing more efficient catalysts.
Keyword ：
cycling stability cycling stability orbital modulation orbital modulation photocatalytic degradation photocatalytic degradation pi - d conjugation pi - d conjugation
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| GB/T 7714 | Fu, Huan-Huan , Chen, Yu-Long , Xu, Bao-Ming et al. Modulating π - d Conjugated Coordination in Bionic Cu/Cu2O Heterojunctions for Efficient Photodegradation of Organic Contaminants [J]. | ADVANCED MATERIALS TECHNOLOGIES , 2025 , 10 (13) . |
| MLA | Fu, Huan-Huan et al. "Modulating π - d Conjugated Coordination in Bionic Cu/Cu2O Heterojunctions for Efficient Photodegradation of Organic Contaminants" . | ADVANCED MATERIALS TECHNOLOGIES 10 . 13 (2025) . |
| APA | Fu, Huan-Huan , Chen, Yu-Long , Xu, Bao-Ming , Liu, Yao , Yu, Wen-Bei , Li, Yu et al. Modulating π - d Conjugated Coordination in Bionic Cu/Cu2O Heterojunctions for Efficient Photodegradation of Organic Contaminants . | ADVANCED MATERIALS TECHNOLOGIES , 2025 , 10 (13) . |
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ZnIn2S4 (noted as ZIS) has great potential in tetracycline degradation due to its suitable band gap structure and great light absorption capability. However, its serious photo-corrosion results in the deactivation of photo-catalytic activity. In this work, we try our best to probe the deactivation and regeneration of ZnIn2S4 in photocatalytic degradation of tetracycline. EPR, XPS, and PL results reveal that the deactivation mechanism of ZIS is due to the breakage of Zn-S bonds which results in excessive sulfur vacancies. After choosing Na2S as regenerant, the degradation rate in second cycle increased from 57.4 % to 88.1 % and improved from 30.3 % to 76.8 % in third cycle. Ab initio molecular dynamics simulations (AIMD) and density functional theory (DFT) calculations are further conducted for the regeneration mechanism. These results confirm that the negatively charged ions (HS-and OH-ions) produced by hydrolysis of the Na2S are attracted to the positively charged sulfur vacancies, promoting the re-bonding of Zn-S bonds and thereby relieve excessive sulfur vacancies. This work not only provides a detailed discussion of performance deactivation caused by photo-corrosion of ZnIn2S4 but also offers new insights into the regeneration mechanism of ZnIn2S4.
Keyword ：
Deactivation Deactivation Regeneration mechanism Regeneration mechanism S vacancies S vacancies Tetracycline degradation Tetracycline degradation ZnIn 2 S 4 photocatalyst ZnIn 2 S 4 photocatalyst
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| GB/T 7714 | Li, Wan-Ying , Liu, Jing , Li, Zhi-Rong et al. Probing the deactivation and regeneration of ZnIn2S4 in photocatalytic degradation of tetracycline [J]. | JOURNAL OF COLLOID AND INTERFACE SCIENCE , 2025 , 694 . |
| MLA | Li, Wan-Ying et al. "Probing the deactivation and regeneration of ZnIn2S4 in photocatalytic degradation of tetracycline" . | JOURNAL OF COLLOID AND INTERFACE SCIENCE 694 (2025) . |
| APA | Li, Wan-Ying , Liu, Jing , Li, Zhi-Rong , Shen, Ting-Ting , Chen, Jun , Hu, Zhi-Yi et al. Probing the deactivation and regeneration of ZnIn2S4 in photocatalytic degradation of tetracycline . | JOURNAL OF COLLOID AND INTERFACE SCIENCE , 2025 , 694 . |
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Carbon materials are commonly integrated with TiO2 to achieve high carrier mobility and excellent photocatalytic performance, and the chemical bond between TiO2 - C is considered as a significant strategy to enhance efficiency. Nevertheless, few analyses have elucidated the formation mechanism of Ti3+ - C bonds and the underlying reasons for the performance enhancement. To address these issues, this study conducts an in-depth investigation into the electronic structure of TiO2 - C and demonstrates that the charge in the nonbonding molecular orbital t2g of Ti3+ is transferred to the unoccupied 2p energy level of C through the formation of 1 pi and 2 pi bonds, i.e., (Ti 3d(xz) - C 2p(y)) and (Ti3d(xy) - C 2p(x)). The hybridization of t(2g)-2p orbitals endows the Ti3+ - C bond with higher carrier mobility and a stronger binding force, thereby contributing to stable photocatalytic H-2 production. Inspired by this scenario, the NSTiO2/rGO hybrid architecture, featuring the {101}/{001} surface heterojunction and the Ti3+ - C interfacial chemical bond, has been constructed. As a result, the hybrid catalyst exhibited excellent photocatalytic cycling stability of 92.9% and an H-2 evolution rate of 33.4 mmolh(-1)g(-1). This work proposes a strategy for designing efficient photocatalyst by regulating orbitals to achieve high-performance photocatalytic methanol splitting.
Keyword ：
cycling stability cycling stability photocatalytic methanol splitting photocatalytic methanol splitting surface heterojunction surface heterojunction t(2g)-2p orbital modulation t(2g)-2p orbital modulation Ti3+ - C chemical bond Ti3+ - C chemical bond
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| GB/T 7714 | Yu, Wen-Bei , Zhang, Heng-Rui , Zhang, Hong-Wei et al. Modulating Ti t2g Orbital Bonding in Dual-Channeled TiO2/rGO Hybrid Architecture for Stable Photocatalytic Methanol to Hydrogen [J]. | ADVANCED FUNCTIONAL MATERIALS , 2024 , 34 (52) . |
| MLA | Yu, Wen-Bei et al. "Modulating Ti t2g Orbital Bonding in Dual-Channeled TiO2/rGO Hybrid Architecture for Stable Photocatalytic Methanol to Hydrogen" . | ADVANCED FUNCTIONAL MATERIALS 34 . 52 (2024) . |
| APA | Yu, Wen-Bei , Zhang, Heng-Rui , Zhang, Hong-Wei , Liu, Yao , Li, Yu , Su, Bao-Lian . Modulating Ti t2g Orbital Bonding in Dual-Channeled TiO2/rGO Hybrid Architecture for Stable Photocatalytic Methanol to Hydrogen . | ADVANCED FUNCTIONAL MATERIALS , 2024 , 34 (52) . |
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