储能

通过第一性原理计算，分子动力学模拟，高通量计算，机器学习等多种材料计算手段，来理解、发现、设计、改性无机固体材料，对材料科学中核心的结构-性质关系建立深入的基础性理解，并通过数据挖掘发现和设计符合实际应用需求的新型材料。具体包括：固态电池固态电解质材料与界面的理解与设计、电池材料的理解与设计等。

(1) Reducing gases triggered cathode surface reconstruction for stable cathode electrolyte interface in practical all-solid-state lithium batteries. B Zhang, (First Author) Z He, S Zhang, Z, Yin, Z, Zhuo, W Zhao, M Zhang, F Pan, Z Lin*, J Lu*. Advanced Materials, 2305748, 2024.
(2) Surface reconstruction layer boosting interfacial stability of LiCoO2/Li6PS5Cl in bulk all-solid-state Li batteries, S Zheng, Z Li, Z He, W Zhao, C Liu, Z Lin, Z Zhuo, B Zhang*(Corresponding Author), J Mater. Chem. A, d3ta07630j, 2024.
(3) Motif-based exploration of halide classes of Li5M10.5M20.5X8 conductors using the DFT method: toward high li-ion conductivity and improved stability. Z Li, H Dong*, B Zhang*(Corresponding Author). ACS Appl. Mater. Interfaces, 15, 36, 42481–42489, 2023.
(4) LiMgPO4-coating-induced phosphate shell and bulk Mg-doping enables stable ultra-high-voltage cycling of LiCoO2 cathode. J Zhong, W Zhao, M Zhang, Z Yin, Z Zhuo, S Zhang, M Zhang, F Pan, B Zhang,* (Corresponding Author) Zhan Lin*. Small, 19: 2300802, 2023.
(5) Scalable lithiophilic/sodiophilic porous buffer layer fabrication enables uniform nucleation and growth for lithium/sodium metal batteries. SJ Zhang, J You, Z He, J Zhong, P Zhang, Z Yin, F Pan, M Ling, B Zhang,* (Corresponding Author) Z Lin*. Advanced Functional Materials 32 (28), 2200967, 16, 2022.
(6) Thiotetrelates Li2ZnXS4 (X = Si, Ge, and Sn) as potential li-ion solid-state electrolytes. J Zhong, B Zhang,* (Corresponding Author) F Pan, Z Lin* ACS Applied Materials & Interfaces 14 (7), 9203-9211, 2, 2022.
(7) Potential solid-state electrolytes with good balance between ionic conductivity and electrochemical stability: Li5–xM1–xMx′O4 (M = Al and Ga and M′ = Si and Ge). B Zhang,* (First Author) J Zhong, F Pan, Z Lin*. ACS Applied Materials & Interfaces 13 (51), 61296-61304, 6, 2021
(8) Tuning site energy by XO6 units in LiX2(PO4)3 enables high li ion conductivity and improved stability. Z He, B Zhang,*(Corresponding Author) J Zhong, Z Lin*, F Pan ACS Applied Materials & Interfaces 13 (43), 50948-50956, 4, 2021.
(9) Progress of lithium-ion transport mechanism in solid-state electrolytes B Zhang, (First Author) L Yang, S Li, F Pan. Journal of Electrochemistry 27 (3), 269, 2021.
(10) Balancing stability and Li-ion conductivity of Li10SiP2O12 for solid-state electrolytes with the assistance of a body-centered cubic oxygen framework. B Zhang,*(First Author) Z He, J Zhong, L Yang, Z Lin*, F Pan. Journal of Materials Chemistry A 9 (40), 22952-22957, 2021.
(11) Discovering a new class of fluoride solid-electrolyte materials via screening the structural property of Li-ion sublattice. B Zhang, (First Author) J Zhong, Y Zhang, L Yang, J Yang, S Li, LW Wang, F Pan, Z Lin*. Nano Energy 79, 105407, 2021
(12) Li-ion cooperative migration and oxy-sulfide synergistic effect in Li14P2Ge2S16−6xOx solid-state-electrolyte enables extraordinary conductivity and high stability. B Zhang, (First Author) M Weng, Z Lin, Y Feng, L Yang, LW Wang,* F Pan.* Small 16 (11), 1906374, 32, 2020.
(13) Achieving both high ionic conductivity and high interfacial stability with the Li2+xC1–xBxO3 solid-state electrolyte: design from theoretical calculations. B Zhang, (First Author) Z Lin, LW Wang,* F Pan.* ACS Applied Materials & Interfaces 12 (5), 6007-6014, 20, 2020.
(14) The stability and reaction mechanism of a LiF/electrolyte interface: insight from density functional theory. B Zhang, (First Author) Z Lin, H Chen, LW Wang,* F Pan.* Journal of Materials Chemistry A 8 (5), 2613-2617,13, 2020.
(15) Revealing cooperative Li-ion migration in Li1+xAlxTi2−x(PO4)3 solid state electrolytes with high Al doping. B Zhang, (First Author) Z Lin, H Dong, LW Wang,* F Pan.* Journal of Materials Chemistry A 8 (1), 342-348, 42, 2020.
(16) Cooperative transport enabling fast Li-ion diffusion in Thio-LISICON Li10SiP2S12 solid electrolyte. B Zhang, (First Author) L Yang, LW Wang,* F Pan.* Nano Energy 62, 844-852, 45, 2020.

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2. 无序结构固态电解质材料的计算和筛选，横向课题，主持，2024
3. 基于数据的锂离子电池衰减过程仿真模拟,横向课题，主持，2023
4. 高性能电池正极材料的理论计算和高通量筛选，横向课题，主持，2023
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