刘子义，理学博士，大连理工大学助理研究员，博士后。先后获得兰州大学学士学位（2013届核化工与核燃料工程，吴王锁教授）、兰州大学硕士学位（2016届放射化学，沈颖林教授）、中国科学院大学博士学位（2020届无机化学，王东琪教授）。2020年6月加入大连理工大学先进能源材料与催化团队（陆安慧教授），聚焦硼基催化与高端氧化铝精准合成等国家重大能源战略需求问题，开展以传统计算化学理论（量子化学、分子动力学）为基石、以知识及数据驱动的人工智能方法为引擎，针对材料、催化等科学领域进行创新型研究范式探索。共发表高水平SCI论文30余篇（第一作者及通讯作者16篇），承担科研项目3项（国家级1项、省部级2项），参与国家级科研项目3项。荣获大连理工大学创新型人才国际合作培养项目（英国 Daresbury 实验室）。

所在科研团队

1. 先进能源材料与催化团队（陆安慧教授）

https://anhuilu.dlut.edu.cn/index.htm

2. 锕系与硼计算化学（王东琪教授）

http://faculty.dlut.edu.cn/wangdongqi/zh_CN/index.htm

科研项目

1. 国家自然科学基金委员会（青年项目），深度势能用于硼催化的低碳烷烃氧化脱氢微观机制研究，负责人，22209018，2023.01—2025.12

2. 催化基础国家重点实验室开放课题，硼基催化剂催化 ODH 反应中烷烃调控催化剂表面氧化行为的研究，负责人，N-22-03，2023.01—2025.12

3. 固体表面物理化学国家重点实验室开放课题，深度学习驱动多相催化反应性分子动力学轨迹中原子微环境分析程序（AME）的开发与应用，负责人，N202310，2023.10—2025.9

4. 国家重点研发计划（大连理工大学牵头），高性能多孔氧化铝小球及相关催化剂创制与工业应用，子课题：数据驱动的氧化铝结构精准调控方法，参与（承担机器学习和氧化铝、硼催化材料的数据平台建设工作），2022.01—2026.12

5. 国家自然科学基金委员会（重点资助项目），非金属硼化物催化低碳烷烃氧化脱氢制烯烃的科学基础，参与（承担理论计算工作），2018.01—2022.12

6. 国家自然科学基金委员会（面上项目），多尺度模拟方法研究铀镎与运铁蛋白的相互作用，参与（承担分子动力学工作），2015.01—2018.12

7. 事业单位技术开发（兰州大学），Eu(III)/Am(III) 新型含氮类配合物的表征分析，参与（承担量子化学计算工作），2021.02—2021.06

代表性论著：

1. Ziyi Liu, Dongqi Wang*, et al., Recognition of Actinides by Siderocalin, Inorg. Chem., 2023, 10.1021/acs.inorgchem.3c03040. (TOP, Q1, IF=5.436)

2. Ziyi Liu, An–Hui Lu, Dongqi Wang*, et al., Understanding the Unique Antioxidation Property of Boron–Based Catalysts during Oxidative Dehydrogenation of Alkanes, J. Phys. Chem. Lett., 2021, 12, 8770–8776. (TOP, Q1, IF=6.888)

3. Ziyi Liu, Dongqi Wang*, et al., Parameterization and validation of Amber force field for Np⁴⁺, Am³⁺, andCm³⁺, Acta Phys.–Chim. Sin., 2020, 36, 1908035. (Q1, IF=10.9)

4. Ziyi Liu, An-Hui Lu*, Dongqi Wang*, et al., Deep Potential Molecular Dynamics Study of Propane Oxidative Dehydrogenation, J. Phys. Chem. A, 2024, 10.1021/acs.jpca.3c07859. (Q2, IF=2.944)

5. Yuchen Liu, Ziyi Liu*, Dongqi Wang*, An–Hui Lu, et al., In Situ Generated Boron Peroxo as Mild Oxidantin Propane Oxidative Dehydrogenation Revealed by Density Functional Theory Study, J. Phys. Chem. Lett., 2022, 13, 50, 11729–11735. (TOP, Q1, IF=6.888)

6. Ziyi Liu, Dongqi Wang*, An–Hui Lu, et al., Interplay of On– and Off–Surface Processes in the B₂O₃–Catalyzed Oxidative Dehydrogenation of Propane: A DFT Study, J. Phys. Chem. C, 2021, 125, 45, 24930–24944. (Q1, IF=4.177)

7. Qin Wang, Ziyi Liu*, Yufei Song*, Dongqi Wang*, et al., Chelation Behaviors of 3,4,3-LI(1,2–HOPO) with Lanthanides and Actinides Implicated by Molecular Dynamics Simulations, Inorg. Chem., 2023, 62, 10,4304–4313. (TOP, Q1, IF=5.436)

8. Ziyi Liu, Dongqi Wang*, et al., Tracing the driving forces responsible for the remarkable infectivity of 2019-nCoV: 1. Receptor binding domain in its bound and unbound states, Phys. Chem. Chem. Phys., 2020, 22,28277. (TOP, Q1, IF=3.945)

9. Hui Jiang, Ziyi Liu*, Dongqi Wang*, et al., The Speciation of Americium Cations in Neat Water Implicatedfrom DFT Studies, Inorg. Chem., 2022, 61, 35, 13858–13867. (TOP, Q1, IF=5.436)

10. Ziyi Liu, Dongqi Wang*, et al., The folding equilibria of enterobactin enantiomers and their interaction with actinide, Phys. Chem. Chem. Phys., 2019, 21, 16017–16031. (TOP, Q1, IF=3.945)

11. Yuchen Liu, Ziyi Liu*, Dongqi Wang*, An–Hui Lu, Suppressing Deep Oxidation by Detached Boron Oxide Clusters in Oxidative Dehydrogenation of Propane Revealed by DFT Study, J. Phys. Chem. C, 2022, 126, 50, 21263–21271. (Q1, IF=4.177)

12. Ziyi Liu, Dongqi Wang*, et al., Key factors determining efficiency of liquid-liquid extraction: implications from molecular dynamics simulations of biphasic behaviors of CyMe₄–BTPhen and its Am(III) complexes, J. Phys. Chem. B, 2020, 124, 9, 1751–1766. (Q2, IF=3.46)

13. Qin Wang, Ziyi Liu*, Yu–Fei Song*, Dongqi Wang*, Folding Dynamics of 3,4,3-LI(1,2–HOPO) in Its Free and Bound State with U⁴⁺ Implicated by MD Simulations, Molecules, 2022, 27(23), 8151. (Q2, IF=4.927)

14. Ziyi Liu, Dongqi Wang*, et al., Structure–aromaticity–reactivity relationship of one– and two–dimensional polyaromatic hydrocarbons and polyborazines, Int. J. Quantum Chem., 2022, e27064. (Q2, IF=2.437)

15. Yinglin Shen*^⊤, Ziyi Liu^⊤, Dongqi Wang*, et al., Experimental and Theoretical Study of the Extraction of UO₂²⁺ by Malonamides in Ionic Liquids, Ind. Eng. Chem. Res., 2017, 56, 44, 12708–12716. (Q1, IF=4.326)

16. Qin Wang, Ziyi Liu*, Yu–Fei Song*, Dongqi Wang, Recent Advances in the Study of Trivalent Lanthanides and Actinides by Phosphinic and Thiophosphinic Ligands in Condensed Phases, Molecules, 2023, 28(17), 6425. (Q2, IF=4.927)

17. Zhankai Liu, Ziyi Liu, Dongqi Wang, An–Hui Lu*, et al., Auto-accelerated dehydrogenation of alkane assisted by in–situ formed olefins over boron nitride under aerobic conditions, Nat. Commun., 2023, 14, 73. (TOP, Q1, IF=17.694)

18. Qin Wang, Ziyi Liu, Dongqi Wang*, Biphasic behaviors of Nd³⁺ bound with Cyanex272, Cyanex301, and Cyanex302: a molecular dynamics simulation study, et al., Inorg. Chem., 2022, 61, 23, 8920–8929. (TOP, Q1, IF=5.436)

19. Lihan Zhu, Ziyi Liu, Dongqi Wang*, et al., Promoting Catalytic Activity of Boron by Phosphor in Propane Oxidative Dehydrogenation, J. Phys. Chem. C, 2022, 126, 39, 16672–16681. (Q1, IF=4.177)

20. Lihan Zhu, Ziyi Liu, Dongqi Wang*, et al., Propane Oxidative Dehydrogenation on Nanosized Boron Carbide: Effect of Boron Content and Its Oxidation Implicated by DFT Calculations, J. Phys. Chem. C, 2023, 127, 13, 6280–6293.  (Q1, IF=4.177)

21. Youwen Zhang, Ziyi Liu, Yinglin Shen*, et al., Extraction of Uranium and Thorium from Nitric Acid Solution by TODGA in Ionic Liquids, Sep. Sci. Technol., 2014, 49, 12, 1895–1902. (Q2, IF=2.475)

22. Yinglin Shen*, Ziyi Liu, et al., Chinese patent, No. 2013104365950.

23. Tu Lan, Peng Wu, Ziyi Liu, Alan E. Mark*, Ning Liu*, Dongqi Wang*, et al., Understanding the Effect of pH on the Solubility and Aggregation Extent of Humic Acid in Solution by Combining Simulation and the Experiment, Environ. Sci. Technol., 2022, 56, 2, 917–927. (TOP, Q1, IF=11.4)