薄涛 副研究员

薄涛，副研究员，硕士生导师 （前沿交叉科学研究中心，AI+材料计算与设计团队）

2021年11月-至今：中国科学院宁波材料技术与工程研究所，副研究员，硕士生导师。

2019年7月-2021年11月：中国科学院物理研究所，博士后。

2017年7月-2019年6月：中国科学院高能物理研究所，博士后。

2011年9月-2017年6月：西安交通大学&中国科学院高能物理研究所，核科学与技术专业，博士学位。

2007年9月-2011年6月：郑州大学，热能与动力工程专业，学士学位。

在Adv. Funct. Mater.、Chem、Nano Energy、J. Power Sources、J. Phys. Chem. Lett.、Phys. Rev. Mater.、Phys. Rev. B、J. Mater. Chem. C、Phys. Chem. Chem. Phys.等国际期刊发表SCI论文90余篇，文章共被引用2600余次，H因子32（ResearchGate）。

主持国家自然科学基金青年基金项目和国家自然科学基金面上项目等；

参与国家自然科学基金联合基金重点项目等。

E-mail: botao@nimte.ac.cn

 

研究方向：

围绕AI+材料/化学计算开展包括但不限于以下几个方向：

1. 核燃料水氧腐蚀和氢脆腐蚀机理的机器学习势分子动力学模拟

2. 钍基熔盐堆燃料盐体系的第一性原理计算、机器学习势的训练和分子动力学模拟

3. 固体核燃料热物理及输运性质的机器学习势分子动力学模拟

4. 量子超导材料的理论预测和模拟

5. 新型二维材料的理论预测及性质研究

 

文章列表：https://www.researchgate.net/profile/Tao-Bo-7/research

方向一：核能材料与核能化学

(17) Xinyu Li, Yu-Han Lv, Lei Zhang, Tao Bo*, Machine Learning Force Field Development and Basic Physical Property Studies for Molten Salt Reactor Fuel Salt LiF-BeF₂-UF₄, Phys. Chem. Chem. Phys., 2026, 28, 20585-20598.  (AI+材料/化学计算)

(16) Yu-Han Lv, Guang-Ying Li, Yichuan Liu, Lei Zhang, Xiao-Li Tan*, Tao Bo*, Active Learning-Enhanced Machine Learning Potential for Unraveling Structure-Property Relationships in FNaBeTh Molten Salt Systems, J. Nucl. Mater., 2026, 632, 156919. (AI+材料/化学计算)

(15) Hui-Ping Pan, Guang-Ying Li, Lei Zhang, Xiao-Li Tan*, Tao Bo*, Machine Learning-Accelerated Molecular Dynamics Simulations of PuF₃ in LiF-NaF-KF: Unraveling Coordination Chemistry and Ionic Transport Mechanisms, J. Phys. Chem. B, 2026, 130, 26, 6670-6682. （AI+材料/化学计算）

(14) Guang-Ying Li, Junying Zhong, Li Zhang, Kewei Jiang, Lei Zhang, Yuhui Liu, Yinghu Wang, Xiao-Li Tan*, Tao Bo*, Microstructure and thermophysical properties of LiF-NaF-KF-ThF₄ molten salts: a deep potential molecular dynamics study on composition-temperature dependence, Chem. Eng. Sci., 2026, 327, 123659. (AI+材料/化学计算)

(13) Junying Zhong, Lei Zhang, Tao Bo*, Active learning-enhanced neuroevolution potential for predictive modeling of UO₂ thermophysical properties, Phys. Chem. Chem. Phys., 2026, 28, 671-682.  (AI+材料/化学计算)

(12) Yu-Han Lv, Guang-Ying Li, Lei Zhang, Xiao-Li Tan*, Tao Bo*, Machine Learning-Based Force Field Development and Microstructure-Property Investigation of NaF-BeF₂ Molten Salt Fuel, J. Nucl. Mater., 2026, 618, 156201. (AI+材料/化学计算)

(11) Guang-Ying Li, Yu-Han Lv, Li Zhang, Kewei Jiang, Lei Zhang, Yuhui Liu, Xiao-Li Tan*, Tao Bo*, Machine Learning-Driven Exploration of Composition-and Temperature-Dependent Transport and Thermodynamic Properties in LiF-NaF-KF Molten Salts for Nuclear Applications, J. Phys. Chem. B, 2025, 129, 37, 9418-9429. （AI+材料/化学计算）

(10) Xingnong Wu, Yishuo Zhang, Lingling Peng, Hao Jiang, Xiaoliang Liu, Shuang Zhang, Muhammad Saeed, Yonghui Liu, Yibao Liu, Tao Bo*, Yuhui Liu*, Xiaoyan Li*, Spatial microenvironment enhanced photocatalytic reduction of uranyl ions under solar light irradiation, J. Hazard. Mater., 2025, 484, 136708. (实验合作)

(9) 梁汝婷，薄涛*，聂长明，张蕾，柴之芳，石伟群*，Ni、Fe 杂质在 LBE 中的化学行为的深度势能分子动力学研究，原子能科学技术，2023, 57(12), 2376-2387.

(8) Si-Min Qi, Tao Bo*, Lei Zhang, Zhi-Fang Chai, Wei-Qun Shi*, Machine-Learning-Driven Simulations on Microstructure, Thermodynamic Properties, and Transport Properties of LiCl-KCl-LiF Molten Salt, Artif. Intell. Chem., 2024, 2, 100027.（AI+材料/化学计算）

(7) 尹晚秋，薄涛*，赵玉宝，张蕾，柴之芳，石伟群*，FLiNaK–ThF₄的微观结构及热力学性质的深度势能分子动力学研究，中国科学：化学，2023，53，1008-1019.（AI+材料/化学计算）

(6) Ru-Ting Liang†, Tao Bo†, Wan-Qiu Yin, Chang-Ming Nie*, Lei Zhang, Zhi-Fang Chai, Wei-Qun Shi*, Effects of fission product doping on the structure, electronic structure, mechanical and thermodynamic properties of uranium monocarbide: A first-principles study, Nucl. Eng. Technol., 2023, 55, 2556-2566.（共同一作，指导学生）

(5) Tao Bo, Jianhui Lan, Yaolin Zhao*, Chaohui He, Zhifang Chai, Weiqun Shi*, First-Principles Study of Water Reacting with the (110) Surface of Uranium Mononitride, J. Nucl. Mater., 2017, 492: 244-252.

(4) Tao Bo, Jianhui Lan, Yujuan Zhang, Yaolin Zhao, Chaohui He, Zhifang Chai, Weiqun Shi*, Adsorption and Dissociation of H₂O on the (001) Surface of Uranium Mononitride: Energetics and Mechanism from First-Principles Investigation, Phys. Chem. Chem. Phys., 2016, 18(19), 13255-13266.

(3) Tao Bo, Jianhui Lan, Congzhi Wang, Yaolin Zhao, Chaohui He, Yujuan Zhang, Zhifang Chai, Weiqun Shi*, First-Principles Study of Water Reaction and H₂ Formation on UO₂ (111) and (110) Single Crystal Surfaces, J. Phys. Chem. C, 2014, 118(38), 21935-21944.

(2) Tao Bo, Jianhui Lan, Yaolin Zhao*, Yujuan Zhang, Chaohui He, Zhifang Chai, Weiqun Shi, Surface Properties of NpO₂ and Water Reacting with Stoichiometric and Reduced NpO₂ (111), (110), and (100) Surfaces from Ab Initio Atomistic Thermodynamics, Surf. Sci., 2016, 644, 153-164.

(1) Tao Bo, Jianhui Lan, Yaolin Zhao*, Yujuan Zhang, Chaohui He, Zhifang Chai, Weiqun Shi*, First-Principles Study of Water Adsorption and Dissociation on the UO₂ (111), (110) and (100) Surfaces, J. Nucl. Mater., 2014, 454(1-3): 446-454.

 

方向二：量子超导材料

(1)Tao Bo, Yanan Wang, Yingzong Liang, Xinbao Liu, Jun Ren, Hongming Weng, Miao Liu*, Sheng Meng*, High-Throughput Screening of Element-Doped Carbon Nanotubes Toward an Optimal One-Dimensional Superconductor. J. Phys. Chem. Lett., 2021, 12, 6667-6675.

(2)Tao Bo, Peng-Fei Liu, Luo Yan, and Bao-Tian Wang*, Electron-phonon coupling superconductivity in two-dimensional orthorhombic MB₆ (M = Mg, Ca, Ti, Y) and hexagonal MB₆ (M = Mg, Ca, Sc, Ti). Phys. Rev. Mater., 2020, 4, 114802.

(3)Ze Yu†, Tao Bo†, Bo Liu, Zhendong Fu, Huan Wang, Sheng Xu, Tianlong Xia*, Shiliang Li*, Sheng Meng*, Miao Liu*. Superocnductive materials with MgB₂-like structures from data-driven screening, Phys. Rev. B, 2022, 105, 214517. （共同一作）

(4)Luo Yan†, Tao Bo†, Peng-Fei Liu, Bao-Tian Wang*, and Yongguang Xiao*. Prediction of phonon-mediated superconductivity in two-dimensional Mo₂B₂, J. Mater. Chem. C, 2019, 7, 2589-2595.（共同一作）

(5)Xin-Hai Tu†, Tao Bo†, Peng-Fei Liu, Wen Yin, Ning Hao*, Bao-Tian Wang*, Superconductivity in Mo-P compounds under pressure and in double-Weyl semimetal Hex-MoP₂, Phys. Chem. Chem. Phys., 2022, 24, 7893-7900. （共同一作）

(6)Luo Yan, Tao Bo, Peng-Fei Liu, Liujiang Zhou, Junrong Zhang, Minghua Tang, Yongguang Xiao*, and Bao-Tian Wang*, Superconductivity in predicted two dimensional XB₆ (X = Ga, In), J. Mater. Chem. C, 2020, 8, 1704-1714.（合作研究）

(7)Luo Yan, Tao Bo, Bao-Tian Wang, Sergei Tretiak, and Liujiang Zhou*, Single-Layer Dititanium Oxide Ti₂O MOene: Multifunctional Promises for Electride, Anode Materials, and Superconductor, J. Phys. Chem. Lett., 2021, 12, 494-500.

(8)Luo Yan, Tao Bo, Wenxue Zhang, Peng-Fei Liu, Yong-Guang Xiao*, Ming-Hua Tang*, and Bao-Tian Wang*. Novel structures of two-dimensional tungsten boride and their superconductivity, Phys. Chem. Chem. Phys., 2019, 21, 15327-15338. （合作研究）

 

方向三：锂电池电极材料

(1) Tao Bo, Peng-Fei Liu, Juping Xu, Junrong Zhang, Yuanbo Chen, Olle Eriksson, Fangwei Wang, Bao-Tian Wang*, Hexagonal Ti₂B₂ monolayer: A promising anode material offering high rate capability for Li-ion and Na-ion batteries, Phys. Chem. Chem. Phys., 2018, 20, 22168-22178.

(2) Tao Bo, Peng-Fei Liu, Junrong Zhang, Fangwei Wang, Bao-Tian Wang*. Tetragonal and Trigonal Mo₂B₂ Monolayers: Two New Low-Dimensional Materials for Li-Ion and Na-Ion Batteries, Phys. Chem. Chem. Phys., 2019, 21, 5178-5188.

(3) Guanghui Yuan†, Tao Bo†, Xiang Qi, Peng-Fei Liu, Zongyu Huang*, and Bao-Tian Wang*. Monolayer Zr₂B₂: a promising two-dimensional anode material for Li-ion batteries, Appl. Surf. Sci., 2019, 480, 448-453.（共同一作，指导学生）

(4) Yanhui Guo†, Tao Bo†, Yiyuan Wu, Junrong Zhang, Zhansheng Lu, Weidong Li, Xiuping Li, Ping Zhang, and Bao-Tian Wang*, YS₂ monolayer as a high-efficient anode material for rechargeable Li-ion and Na-ion batteries, Solid State Ionics, 2020, 345, 115187.（共同一作，指导学生）

(5) Yi-Yuan Wu, Tao Bo, Junrong Zhang, Zhansheng Lu, Zhiguang Wang, Yuhong Li, and Baotian Wang*. Novel two-dimensional tetragonal vanadium carbides and nitrides as promising materials for Li-ion batteries. Phys. Chem. Chem. Phys., 2019, 21, 19513-19520.（指导学生）

(6) Yi-Yuan Wu, Tao Bo, Xueliang Zhu, Zhiguang Wang, Junwei Wu, Yuhong Li*, and Bao-Tian Wang*, Two-dimensional tetragonal Ti₂BN: a novel potential anode material for Li-ion batteries. Appl. Surf. Sci., 2020, 513, 145821.（指导学生）

(7) Shao-Fei Wang, Bao-Tian Wang, Tao Bo, Jun-Rong Zhang*, and Fang-Wei Wang*, Theoretical Investigation of Ti₂B Monolayer as Powerful Anode Material for Li/Na Batteries with High Storage Capacity. Appl. Surf. Sci., 2021, 538, 148048.（指导学生）

(8) Chunyong He†*, Tao Bo†, Yubin Ke, Bao-Tian Wang, Juzhou Tao, and Pei Kang Shen*, Black potassium titanate nanobelts: Ultrafast and durable aqueous redox electrolyte energy storage. J. Power Sources, 2021, 483, 229140. (共同一作，实验合作)

(9) Wang Hay Kan, Biao Deng, Yahong Xu, Alpesh Khushalchand Shukla, Tao Bo, Shuo Zhang, Jin Liu, Piero Pianetta, Bao-Tian Wang, Yijin Liu, Guoying Chen, Understanding the Effect of Local Short-Range Ordering on Lithium Diffusion in Li_1.3Nb_0.3Mn_0.4O₂ Single-Crystal Cathode, Chem, 2018, 4, 1-16. (实验合作)

(10) Wang Hay Kan, Chenxi Wei, Dongchang Chen, Tao Bo, Bao-Tian Wang, Yan Zhang, Yangchao Tian, Jun-Sik Lee, Yijin Liu*, Guoying Chen*. Evolution of local structural ordering and chemical distribution upon delithiation of a rock salt-structured Li_1.3Ta_0.3Mn_0.4O₂ cathode. Adv. Funct. Mater., 2019, 29, 1808294. (实验合作)

 

方向四：催化材料

(1) Chun-Yong He*, Tao Bo, Bao-Tian Wang, Ju-Zhou Tao*. RGO induced one-dimensional bimetallic carbide nanorods: An efficient and pH-universal hydrogen evolution reaction electrocatalyst. Nano energy, 2019, 62, 85-93.（实验合作，电催化析氢）

(2) Yanze Wu, Lin Wang, Tao Bo, Zhifang Chai, John K. Gibson, Weiqun Shi*. Boosting Hydrogen Evolution in Neutral Medium by Accelerating Water Dissociation with Ru Clusters Loaded on Mo₂CTx MXene. Adv. Funct. Mater., 2023, 2214375.（实验合作，电催化析氢）

(3) Yuting Song, Jia-Yi Zhang, Jin Yang*, Tao Bo*, Jian-Fang Ma*. Highly efficient photoelectrocatalytic oxidation of arsenic( iii ) with a polyoxometalate-thiacalix[4]arene-based metal–organic complex-modified bismuth vanadate photoanode. Green Chem., 2024, 26, 3874-3883. （实验合作）

(4) Yanze Wu†, Tao Bo†, Haowei Tu, Lin Wang*, Weiqun Shi*. U and Co Dual Single-Atom Doped MXene for Accelerating Electrocatalytic Hydrogen Evolution Activity. Small, 2024, 20, 2402847. (共同一作，实验合作，电催化析氢)

(5) Yuting Song, Tao Bo*, Ji-Cheng Ma*, Jian-Fang Ma*. Highly efficient photoelectrocatalytic degradation for ciprofloxacin with a new polyoxometalate-based metal-organic hybrid/BiVO4 photoanode. Green Energy Environ., 2025, DOI: 10.1016/j.gee.2025.01.007（实验合作）

(6) Yanze Wu†, Tao Bo†, Zijie Li, Ziyu Liu, Lei Mei, Kongqiu Hu, Yalan Liu, Pengfei An, Lirong Zheng, Jianrong Zeng, Liyong Yuan*, Lin Wang*, Weiqun Shi*. Pentavalent uranium-regulated U-Co-Ru ternary oxide: high-efficient electrocatalyst for water splitting. ACS Nano, 2025, 19, 33, 30407-30417. (共同一作，实验合作，电催化析氧)

(7) Bo Ma†, Tao Bo†, Sihao Deng†, Chunyong He*, Heterogeneous interface engineering of CoMoP/C3N4/N-doped carbon to boost overall water splitting. Carbon Energy, 2025, e70069. (共同一作，实验合作，电催化析氧)

(8) Wenlin Fan, Shiduo Yang, Tao Bo*, Guannan Gong, Weimin Hou*, Huan Wang*, Jian Qi*, Dual-defects simulating catalytic site activity to enhance oxygen evolution performance of cobalt oxide. Fuel, 2026, 404, 136300. (实验合作，电催化析氧)

 

主持或参与项目：

(1) 国家自然科学基金面上项目，“熔盐堆燃料盐体系机器学习力场开发及传质传热调控研究”，2026.1.1-2029.12.31，主持

(2) 国家自然科学基金联合基金重点项目，“熔盐环境对核燃料中关键金属离子的化学行为影响”，参与

(3) 国家自然科学基金联合基金重点项目，“锕系团簇金属有机框架材料的合成及其去除放射性UO₂²⁺和TcO₄^-研究”，参与

(4) 国家自然科学基金青年基金项目，“铀、钚碳化物及铀钚混合碳化物的结构、物性和中子辐照损伤的理论研究”，2022.1.1-2024.12.31，主持

E-mail:  botao@nimte.ac.cn