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2024年4月嘲风作品集（二）

已有 885 次阅读 2024-6-25 14:38 |个人分类:作品发表|系统分类:论文交流

▲ Vol 04 Issue 02 | 17 April, 2024

Frontispiece: Insight into uniform filming of LiF-rich interphase via synergistic adsorption for high-performance lithium metal anode

Yufang He, Li Wang, Aiping Wang, Bo Zhang, Hiep Pham, Jonghyun Park, Xiangming He

The lithiophilic additive-derived species induce synergistic adsorption with LiF, which follows the Frank-Vander Merwe mode (FVDM) of film growth, resulting in uniform LiF deposition on the lithium metal anode (LMA) surface. This work disclosed the importance of additive assistant synergistic adsorption on the uniform growth of LiF-rich SEI, contributing to the reasonable design of electrolyte formulas and high-performance LMA.

https://onlinelibrary.wiley.com/doi/10.1002/EXP.20240205

▲ Vol 04 Issue 02 | 22 April, 2024

A three-way electrolyte with ternary solvents for high-energy-density and long-cycling lithium–sulfur pouch cells

Zheng Li, Legeng Yu, Chen-Xi Bi, Xi-Yao Li, Jin Ma, Xiang Chen, Xue-Qiang Zhang, Aibing Chen, Haoting Chen, Zuoru Zhang, Li-Zhen Fan, Bo-Quan Li, Cheng Tang, Qiang Zhang

A three-way electrolyte with ternary solvents is proposed to enable high-energy-density and long-cycling Li–S pouch cells. Concretely, the ternary solvents composed of 1,2-dimethoxyethane, di-isopropyl sulfide, and 1,3,5-trioxane are employed to guarantee smooth cathode kinetics, mitigate the parasitic reactions, and construct a robust organic-rich solid electrolyte interphase, respectively.

https://onlinelibrary.wiley.com/doi/10.1002/sus2.200

▲ Vol 09 Issue 16 | 23 April, 2024

Gap-Δenergy, a New Metric of the Bond Energy State, Assisting to Predict Molecular Toxicity

Senpeng Zhang, Dongyu Zhao, and Qinghua Cui

Molecular toxicity is a critical feature of drug development. It is thus very important to develop computational models to evaluate the toxicity of small molecules. The accuracy of toxicity prediction largely depends on the quality of molecular representation; however, current methods for this purpose do not address this issue well. Here, we introduce a new metric, gap-Δenergy, which is designed to quantify the intermolecular bond energy difference with atom distance. We next find significant variations in the gap-Δenergy distribution among different types of molecules. Moreover, we show that this metric is able to distinguish the toxic small molecules. We collected data sets of toxic and exogenous small molecules and presented a novel index, namely, global toxicity, to evaluate the overall toxicity of molecules. Based on molecular descriptors and the proposed gap-Δenergy metric, we further constructed machine learning models that were trained with 7816 small molecules. The XGBoost-based model achieved the best performance with an AUC score of 0.965 and an F1 score of 0.849 on the test set (1954 small molecules), which outperformed the model that did not use gap-Δenergy features, with a sensitivity score increase of 3.2%.

https://pubs.acs.org/doi/10.1021/acsomega.3c07682

▲ Vol 07 Issue 08 | 26 April, 2024

Tunable Photocatalytic Properties of Au-Decorated BiFeO3 Nanostructures for Dye Photodegradation

Jhen-Yang Wu, Chun-Yi Chen, Junan Wang, Xinyu Jin, Wending Hou, Hsuan-Hung Kuo, Wan-Ting Chiu, Tomoyuki Kurioka, Masato Sone, Satoshi Okamoto, Yung-Jung Hsu, and Tso-Fu Mark Chang

This study presents the synthesis and characterization of Au nanoparticle-decorated BiFeO3 (Au-BiFeO3) nanocrystals fabricated by a hydrothermal technique. The key focus is the augmented photocatalytic properties of these nanocrystals for the effective photodegradation of methylene blue (MB), a common industrial dye. The magnetic properties of the Au-BiFeO3 merely differ from those of the BiFeO3. The decoration of Au nanoparticles onto the BiFeO3 introduces heterojunction structures that lead to effective charge-carrier separation under illumination. Time-resolved photoluminescence spectroscopy confirms the enhanced charge separation and reduced recombination rate in Au-BiFeO3 nanocrystals. Through meticulous optimization, the photocatalytic performance of these nanocomposites was evaluated under various Au loadings, revealing that 1.0 wt % Au-BiFeO3 exhibits the most superior activity, achieving an impressive 98% degradation efficiency of MB under a 500 W xenon lamp within 120 min. The study also demonstrates the structural integrity and stability of the photocatalyst, with it retaining about 80% of its original activity after four cycles of the 120 min photodegradation process. These findings suggest that the Au-BiFeO3 nanocrystals are promising, efficient, and sustainable photocatalysts for environmental purification and offer insights into designing advanced materials for solar energy utilization.

https://pubs.acs.org/doi/10.1021/acsanm.4c01702

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