一、团队简介
团队主持国家自然科学基金优秀青年科学基金1项、重大项目课题1项，青年、面上及地区基金10项，研究方向为无机材料与固体化学，研究内容涉及无机电子功能材料及分子光谱方面的理论计算、缺陷调控与原子级结构解析，以及新型光催化材料与电催化材料开发与应用等研究。团队相关研究成果获得广西科技奖青年科技杰出贡献奖和自然科学二等奖；此外，获国家发明专利8项；在Nature Communications、Nature Synthesis、Journal of the American Chemical Society、Chemistry of Materials、JACS Au、Chemical Engineering Journal、Catalysis Letters等国际知名期刊上发表学术论文100余篇。
团队现有教师5位，其中教授2人，副教授3人,研究生30余人。
二、代表性科研项目
1. 国家自然科学基金项目，优秀青年基金项目，无机固体化学，21622101，2017/1-2019/12，130万元，结题，主持
2. 国家自然科学基金项目，重大项目课题，缺陷调控结构与新型电输运固体，22090043，2021/1-2025/12，391万元，结题，主持
3. 广西科技计划项目，创新研究团队项目，无机材料与固体化学，2019GXNSFGA245006，2020/1-2023/12，200万元，结题，主持
4.国家自然科学基金项目，面上项目，固态离子导体的无序结构多尺度解析及构效机制，22575063，2026/1-2029/12，50万元，在研，主持
5. 广西科技计划项目，广西重点研发计划，SeedHub
-法国高温材料所-广西中伟能源材料与固体化学国际联合实验室，桂科AB25069467，2025/3-2028/2，220万元，在研，主持
6. 国家自然科学基金，地区项目，含可变配位阴离子基团的固态氧离子导体的缺陷调控与离子迁移动力，22365011，2024/1-2027/12，32万元，在研，主持
7. 国家自然科学基金，地区项目，MXene助催化剂的表面化学调控及光催化选择性有机合成性能增强机制，22165005，2022/1-2025/12，35万元，已结题，主持
8. 国家自然科学基金，青年基金项目，石墨烯量子点/WO3超薄纳米片异质结的制备及光催化性能研究，21503051，2016.01-2018.12， 25万元，已结题，主持
9. 国家自然科学基金，青年项目，新型稀土硼酸盐氧离子导体的设计与电输运特性，22205017，2023/1-2025/12，30万元，结题，主持
10. 国家自然科学基金，青年项目，蛋白质紫外吸收光谱的机器学习模拟，22103019，2022/1-2024/12，30万元，结题，主持
三、代表性成果
1. Xiao Ma, Xiaohui Li*, Xianyi Wei, Cheng Li, Cécile Genevois, Mathieu Allix, Xiaoge Wang, Qilong Gao, Xiaoming Wang, Sihao Deng, Lunhua He, Lu Liang, Qiang Li, Xianran Xing & Xiaojun Kuang*. Interstitial cation defect chemistry and correlated disorder in melilite solid electrolytes. Nature Communications, 2026, //doi.org/10.1038/s41467-026-72322-x.
2. Lingzhi Jiang, Xiaohui Li,* Cheng Li, Ligang Xu, Yixing Zhao, Yifeng Han, Shangqing Qu, Qilong Gao, Mingxue Tang, Sihao Deng, Lunhua He, Junliang Sun, and Xiaojun Kuang*. Local rigid-unit Design modulates interstitial oxygen coordination geometry for developing langasite-type oxide-ion solid electrolytes. Chemistry of Materials, 2026, 38, 1915−1926.
3. Xianyi Wei, Xiaohui Li,* Aydar Rakhmatullin, Xiaoge Wang, Cheng Li, Hankun Xu, Sihao Deng, Lunhua He, Kun Lin, Qiang Li, Xianran Xing and Xiaojun Kuang*. Unlocking zeolite-like structures as a new family of interstitial oxide ion conductors: insights into carrier trapping, collective local distortion, and correlated disorder. Chemical Science, 2025,16, 15141−15154.
4. Xiaoyan Yang#, Alberto J. Fernández-Carrión#, Jiehua Wang, Florence Porcher, Franck Fayon, Mathieu Allix* and Xiaojun Kuang*. Cooperative mechanisms of oxygen vacancy stabilization and migration in the isolated tetrahedral anion scheelite structure. Nature Communications, 2018, 9, 4484.
5. Xiaoyan Yang#, Alberto J. Fernández-Carrión#, Xiaojun Kuang*. Oxide ion-conducting materials containing tetrahedral moieties: structures and conduction mechanisms. Chemical Reviews, 2023, 123, 9356−9396.
6. Lijia Zhou#, Li Yang#, Aydar Rakhmatullin, Shipeng Geng, Xiaoyan Yang*, Allix Mathieu, Jiazheng Hao, Lunhua He, Mingxue Tang, Zewei Quan, Xiaojun Kuang*. Unveiling anionic migration mechanisms governed by mixed-anion chemistry in melilite oxyfluorides. Inorganic Chemistry Frontiers, 2026, 13, 613−627.
7. Kangpeng Li, Xianfeng Zhao, Xinxin Shao, Xinpeng Ji, Minghong Sun, Sundaram Chandrasekaran, Huidan Lu* , Yongping Liu. The design of self-assembled binary nanoflower Ti3C2Tx/Bi7O9I3 composites for boosted photocatalytic hydrogen evolution. Journal of Alloys and Compounds, 2025, 1039, 183199.
8. Yang Yang, Xiaoxu Yan, Xianfeng Zhao, Xinxin Shao, Kangpeng Li, Huidan Lu*, Yongping Liu. Preparation of vertical structure SnS2/SnSe2/H–TiO2 ternary heterojunction and its high performance ultraviolet/visible photodetector. Optical Materials, 2024, 150, 115169.
9. Tong Yan, Huamei Yin, Lu Wang, Xiaolong Ao, Jinxiao Zhang*. An interpretable machine learning framework for predicting small-molecule adsorption on Ni@g-C₃N₄ from vibrational spectra. Surfaces and Interfaces, 2026, 87, 108936.
10. Hele Bi, Jiale Jiang, Junzhao Chen, Xiaojun Kuang, Jinxiao Zhang*. Machine learning prediction of quantum yields and wavelengths of aggregation-induced emission molecules. Materials, 2024, 17, 1664.
11. Luyuan Zhao#, Jinxiao Zhang#, Yaolong Zhang#, Sheng Ye, Guozhen Zhang, Xin Chen, Bin Jiang*, Jun Jiang*. Accurate machine learning prediction of protein ccircular dichroism spectra with embedded density descriptors. JACS Au, 2021, 1, 2377−2384.
12. Yan Duan, Songnan Jiang, Tong Yan, Xiaoyan Yang, Jinxiao Zhang*. Insight into the mechanism of dual-metal atoms on N, S-codoped graphene toward oxygen evolution reactions: high performance inspired by dual active sites. Catalysis Letters, 2024, 154, 5337−5349.
