储能

新型催化材料（合成氨、CO2还原、水分解等）、能源材料（电池、氢能等）和光电材料（自旋电子器件、磁性材料等）的设计、制备和应用

[26] Nanxi Miao, Yutong Gong, Huaiyu Zhang, Qing Shen, Rui Yang, Jianping Zhou, Hideo Hosono, Junjie Wang*, Discovery of Two‐dimensional Hexagonal MBene HfBO and Exploration on its Potential for Lithium‐Ion Storage; Angewandte Chemie International Edition, e202308436 (2023).
[25] Qing Shen, Yibo He, Junjie Wang*, Biomass-derived two-dimensional N, O-doped carbon with embedded binary-metal nanoparticles enables dendrite-free potassium-metal anodes; Journal of Materials Chemistry A, 11 (18), 9829-9839 (2023).
[24] Heng Zhang, Junjie Wang*, Frederic Guegan, Gilles Frapper, First-principles structure prediction of two-dimensional HCN polymorphs obtained via formal molecular polymerization; Nanoscale, 15 (16), 7472-7481 (2023).
[23] Youzi Zhang, Nanxi Miao, Xu Xin, Yijin Wang, Jinmeng Zhu, Peng Guo, Junjie Wang*, Ana Jorge Sobrido, Maria-Magdalena Titirici, Xuanhua Li, Boosting the photocatalytic performance via defect-dependent interfacial interactions from electrostatic adsorption to chemical bridging; Nano Energy, 104, 107865 (2022).
[22] Yaxin Di, Zongbei He, Junjie Wang*, New insights into the mechanical and thermal properties of UN1-xCx from first-principles calculations; Journal of Nuclear Materials,  571, 153991 (2022).
[21] Yumin Yang, Shuang Feng, Jianan Su, Yutong Gong, Junjie Wang*, Mo-doped metal–organic frameworks for efficient nitrogen reduction reaction: a density functional theory study; ACS Sustainable Chemistry & Engineering, 10, 42, 14064–14072 (2022).
[20] Yutong Gong, Hongchen Li, Can Li, Xiaobing Bao, Hideo Hosono, Junjie Wang*, Insight into rare-earth-incorporated catalysts: The chance for a more efficient ammonia synthesis; Journal of Advanced Ceramics, 11, 1499–1529 (2022).
[19] Heng Zhang, Junjie Wang*, Frederic Guegan, Gilles Frapper, Prediction of Two-Dimensional Group IV Nitrides AxNy (A = Sn, Ge, or Si): Diverse Stoichiometric Ratios, Ferromagnetism, and Auxetic Mechanical Property; The Journal of Physical Chemistry Letters, 13 (40), 9316-9325 (2022).
[18] Yutong Gong, Hongchen Li, Jiazhen Wu, Xingyi Song, Xueqing Yang, Xiaobing Bao, Xiao Han, Masaaki Kitano, Junjie Wang*, Hideo Hosono, Unique Catalytic Mechanism for Ru-Loaded Ternary Intermetallic Electrides for Ammonia Synthesis; Journal of the American Chemical Society, 61, 27, 10359–10364 (2022).
[17] Eugeny V. Alexandrov, Yumin Yang, Lili Liang, Junjie Wang*, Vladislav A. Blatov, Topological transformations in metal–organic frameworks: a prospective design route?, CrystEngComm, 24 (16), 2914-2924 (2022).
[16] Yutong Gong, Hongchen Li, Can Li, Xueqing Yang, Junjie Wang*, Hideo Hosono, LaRuSi Electride Disrupts the Scaling Relations for Ammonia Synthesis, Chemistry of Materials, 34 (4), 1677-1685 (2022).
[15] Kun Li, Vladislav A. Blatov, Junjie Wang*, Discovery of Electrides in Electron‐Rich Non‐Electride Materials via Energy Modification of Interstitial Electrons, Advanced Functional Materials, 32, 2112198 (2022).
[14] Kun Li, Junjie Wang*, Hideo Hosono, Electron-Deficient-Type Electride Ca5Pb3: Extension of Electride Chemical Space; Journal of the American Chemical Society, 143 (23), 8821-8828 (2021).
[13] Jingcheng Qi, Shiyao Wang, Junjie Wang*, Naoto Umezawa, Vladislav A Blatov, Hideo Hosono, B5N3 and B7N5 Monolayers with High Carrier Mobility and Excellent Optical Performance; The Journal of Physical Chemistry Letters, 12 (20), 4823–4832 (2021).
[12] Kun Li, Junjie Wang*, and Artem R. Oganov*, High-Pressure Phase Diagram of the Ti–O System; The Journal of Physical Chemistry Letters, 12 (23), 5486–5493 (2021).
[11] Shiyao Wang, Mohammad Khazaei, Junjie Wang*, Hideo Hosono, Hypercoordinate Two-dimensional Transition-metal Borides for Spintronics and Catalyst Applications; Journal of Materials Chemistry C, 9, 8212-8221 (2021).
[10] Yufang Yao, Nanxi Miao, Yutong Gong, Junjie Wang*, Theoretical exploration of quaternary hexagonal MAB phases and two-dimensional derivatives, Nanoscale, 13, 13208-13214 (2021).
[9] Shiyao Wang, Nanxi Miao, Kehe Su, Vladislav A Blatov, Junjie Wang*, Discovery of intrinsic two-dimensional antiferromagnets from transition-metal borides; Nanoscale, 13, 8254-8263 (2021).
[8] Kun Li, Junjie Wang*, Vladislav A Blatov, Yutong Gong, Naoto Umezawa, Tomofumi Tada, Hideo Hosono, Artem R Oganov, Crystal and electronic structure engineering of tin monoxide by external pressure; Journal of Advanced Ceramics, 10, 565–577 (2021).
[7] Nanxi Miao, Junjie Wang*, Yutong Gong, Jiazhen Wu, Haiyang Niu, Shiyao Wang, Kun Li, Artem R Oganov*, Tomofumi Tada, Hideo Hosono, Computational Prediction of Boron-Based MAX Phases and MXene Derivatives;  Chemistry of Materials, 32 (16), 6947–6957 (2020).
[6] Junjie Wang, Tian-Nan Ye, Yutong Gong, Jiazhen Wu, Nanxi Miao, Tomofumi Tada, Hideo Hosono*, Discovery of hexagonal ternary phase Ti2InB2 and its evolution to layered boride TiB, Nature Communications 10, 2284 (2019).
[5] Yutong Gong, Jiazhen Wu, Masaaki Kitano, Junjie Wang*, Tian-Nan Ye, Jiang Li, Yasukazu Kobayashi, Kazuhisa Kishida, Hitoshi Abe, Yasuhiro Niwa, Hongsheng Yang, Tomofumi Tada, Hideo Hosono*, Ternary intermetallic LaCoSi as a catalyst for N2 activation; Nature Catalysis; 1, 178–185 (2018).
[4] Junjie Wang, Kota Hanzawa, Hidenori Hiramatsu, Junghwan Kim, Naoto Umezawa, Koki Iwanaka, Tomofumi Tada, Hideo Hosono*, Exploration of Stable Strontium Phosphide-Based Electrides: Theoretical Structure Prediction and Experimental Validation; Journal of the American Chemical Society, 139 (44), 15668-15680 (2017).
[3] Junjie Wang*, Dong Hao, Jinhua Ye, Naoto Umezawa*, Determination of Crystal Structure of Graphitic Carbon Nitride: Ab Initio Evolutionary Search and Experimental Validation; Chemistry of Materials, 29 (7), 2694–2707 (2017).
[2] Junjie Wang*, Mohammad Khazaei, Masao Arai, Naoto Umezawa, Tomofumi Tada and Hideo Hosono*, Semimetallic Two-Dimensional TiB12: Improved Stability and Electronic Properties Tunable by Biaxial Strain; Chemistry of Materials, 29 (14), 5922–5930 (2017).
[1] Junjie Wang, Naoto Umezawa*, Hideo Hosono, Mixed Valence Tin Oxides as Novel van der Waals Materials: Theoretical Predictions and Potential Applications, Advanced Energy Materials, 6, 1501190 (2016).

1. 2023.04-2026.03，国家重点研发计划政府间国际科技创新合作重点专项，主持
2. 2023.01-2026.12，国家自然科学基金面上项目，六方层状硼化物结构设计及催化、储能性能研究（52272307），主持
3. 2021.01-2022.12，中俄国际合作交流项目，主持。
4. 2019.01-2024.12, 国家级青年人才项目，主持。
5. 2019.01-2022.12，国家自然科学基金面上项目，新型R-T-X电子化合物高通量集成设计与催化性能研究（51872242），主持。