理论计算催化、机器学习、分子动力学模拟、量子化学、第一性原理计算。

方向一：神经网络势函数的模型开发与动态催化研究。

Development of MLIPs and Dynamic Catalysis Research

在真实催化反应条件下，模拟反应气氛、温度、压力、外场等因素影响下的复杂催化剂结构是计算催化领域面临的难题，在模拟时间尺度和空间尺度上理论计算都和实际催化场景有巨大差距。为解决此难题，基于神经网络势函数，开发应用于催化领域的全原子大模型，在近似DFT的计算精度下对复杂多尺度催化体系进行大规模、长时间的计算模拟。深入研究催化剂在反应条件下的动态变化。

方向二：电化学界面的恒电势计算方法与电子结构分析。

Constant Potential Calculation Methods and Electronic Structure Analysis of Electrochemical Interfaces

电化学界面计算涉及复杂的电势影响、溶剂化效应与双电层模型描述。基于恒电势/电容计算模型，考察负载单原子/团簇催化剂在经典电催化反应过程中的电子结构变化及其对催化反应过程的影响。

欢迎参加南开推免面试的同学提前联系！

2026年招生计划：

催化神经网络势函数大模型【计算机/数学/物理/化学背景，博士/硕士】

诚聘博士后加入，提供有竞争力的待遇条件

2011-2015    山东大学泰山学堂，理学学士

2015-2020    清华大学化学系，理学博士（导师：李隽教授）

2020-2022    清华大学化学系，博士后

2022-至今    南开大学材料科学与工程学院特聘研究员

科研项目与奖励：

国家自然科学基金委青年科学基金项目（B类）[原优秀青年科学基金]（在研）

国家自然科学基金委青年科学基金项目（C类）（在研）

天津市青年科技人才计划支持（在研）

天津市科技计划项目青年项目（已结题）

中国博士后面上基金（一等）（已结题）

中国博士后基金特别资助（站中）（已结题）

清华大学水木学者

北京市优秀博士毕业生

课题组成员奖励：

博士后叶河旭获2026年国家自然科学基金委理论物理专款研究项目

博士生周磊获南开大学材料学院2025年博士科研创新计划资助（重点资助）

博士生侯朋飞获南开大学材料学院2025年博士科研创新计划资助（一般资助）

2026年：

[1] Hou, P.; Liu, J.-C.*, Coverage-Dependent Lateral Interactions Shape the Electrocatalytic Activity of High-Entropy Alloys. J. Am. Chem. Soc., 2026.

[2] Zhao, H.; Qi, S.; Zhou, Z.; Zhu, C.; Liu, J.-C.; Yun, Y.*; Zhen, N.*; Zhang, L.*, Machine Learning-Assisted Rapid Scalable Synthesis and Assembly Evolution of Lithographic Metal-Oxo Clusters. J. Am. Chem. Soc., 2026, 10.1021/jacs.6c07843.

[3] Meng, X.#; Zhang, L.-Y.#; Xu, Y.-S.#; Xu, K.; Wang, W.-W.; Ye, H.-X.; Liu, J.-C.*; Yang, F.*; Jia, C.-J.*; Yan, C.-H., Atomic-scale revelation of in situ reverse regulation from particles to clusters in the Ni/La-CeO_x catalyst. Nat. Commun., 2026, 10.1038/s41467-026-73757-y.

[4] Zhong, Z.; Fu, H.; Wang, C.-H.; Gu, L.; Liu, J.-C.; Qiu, D.; Wang, S.; Xi, W.; Gu, C.*; Du, Y.*; Yan, C.-H., Phase Engineering on Metastable Lanthanoid Sulfides for Polymorphic Nanocrystal Library. Angew. Chem. Int. Ed., 2026, 65, 15, e9692519.

[5] Hou, P.; Luo, J.; Liu, J.-C.*, Accelerating Catalytic Reaction Network Exploration via Local Fine-tuning with Universal Machine Learning Interatomic Potentials. ACS Catal., 2026, 16, 6443-6452.

2025年：

[1] Wu, Z.#; Zhou, L.#; Hou, P.; Liu, Y.; Wang, R.; Guo, T.; Liu, J.-C.*, A Machine Learning Interatomic Potential Data Set and Model for Catalysis with Local Fine-Tuning to Chemical Accuracy. JACS Au, 2025, 5, 6151-6161.

[2] Yin, L.#; Liu, Y.#; Zhang, S.; Liu, J.-C.*; Jiang, Y.; Du, Y.*, Electron Donor Gd-Evoked Pd-OH* Interaction Modulation via Alloying for Enhanced Electrocatalytic Oxygen Reduction. Adv. Funct. Mater., 2026, 36, 18, e14759.

[3] Yin, L.; Liu, Y.; Zhang, S.; Huang, Y.; Wang, Q.*; Liu, J.-C.*; Gu, C.; Du, Y.*, Hollow carbon nanoreactors integrating NiFe-LDH nanodots with adjacent La single atoms for efficient oxygen electrocatalytic reactions. Mater. Horiz., 2025, 12, 5400-5409.

[4] Sun, C.; Liu, Y.; Liang, Z.; Li, Q.*; Du, Y.*; Liu, J.-C.*; Cheng, Y.*; Luo, F.*, Activating PtRu with rare earth alloying for efficient electrocatalytic methanol oxidation reaction. Catal. Sci. Technol., 2025, 15, 2473-2481.

[5] Hou, P.; Yu, Q.; Luo, F.; Liu, J.-C.*, Reactant-Induced Dynamic Active Sites on Cu Catalysts during the Water-Gas Shift Reaction. ACS Catal., 2025, 15, 352-360.

[6] Li, Q.; Liu, S.; Liu, J.-C.*; Li, Z.*; Li, Y.*, Recycling Sulfur-Poisoned Pd Catalysts via Thermal Atomization for Semi-Hydrogenation of Acetylene. J. Am. Chem. Soc., 2025, 147, 5615-5623.

2024年：

[1] Zhou, L.#; Fu, X.-P.#; Wang, R.#; Wang, C.-X.; Luo, F.; Yan, H.; He, Y.*; Jia, C.-J.*; Li, J.*; Liu, J.-C.*, Dynamic phase transitions dictate the size effect and activity of supported gold catalysts. Sci. Adv., 2024, 10, eadr4145.

[2] Xu, K.; Zhang, Y.-Y.; Wang, W.-W.; Mi, P.; Liu, J.-C.*; Ma, C.; Zhang, Y.-W.; Jia, C.-J.*; Ma, D.*; Yang, C.-H., Single-Atom Barium Promoter Enormously Enhanced Non-Noble Metal Catalyst for Ammonia Decomposition. Angew. Chem. Int. Ed., 2025, 64, 4, e202416195.

[3] Wang, X.; Guo, T.; Shan, Y.; Zhang, O.; Dong, H.*; Liu, J.-C.*; Luo, F.*, An aluminum-based hybrid film photoresist for advanced lithography by molecular layer deposition. J. Mater. Chem. C, 2024, 12, 17544-17553.

[4] Liu, H.-X.; Wang, W.-W.*; Fu, X.-P.; Liu, J.-C.*; Jia, C.-J.*, Direct cleavage of C=O double bond in CO₂ by the subnano MoO_x surface on Mo₂N. Nat. Commun., 2024, 15, 9126.

[5] Li, Q.; Sun, C.; Sun, X.; Yin, Z.; Du, Y.*; Liu, J.-C.*; Luo, F.*, Synthesis of palladium-rare earth alloy as a high-performance bifunctional catalyst for direct ethanol fuel cells. Nano Research, 2024, 17, 11, 9525-9531.

[6] Yan, H.; Lei, H.; Qin, X.; Liu, J.-C.*; Cai, L.; Hu, S.; Xiao, Z.; Peng, F.; Wang, W.-W.; Jin, Z.; Yi, X.; Zheng, A.; Ma, C.; Jia, C.-J.*; Zeng, J.*, Facet-dependent diversity of Pt-O coordination for Pt₁/CeO₂ catalysts achieved by oriented atomic deposition. Angew. Chem. Int. Ed., 2024, 63, 50, e202411264.

[7] Jiang, Y.; Liang, Z.; Liu, J.-C.*; Fu, H.; Yan, C.-H.; Du, Y.*, Stimulating Electron Delocalization of Lanthanide Elements through High-Entropy Confinement to Promote Electrocatalytic Water Splitting. ACS Nano, 2024, 18, 19137-19149.

[8] Li, Z.-X.; Fu, X.-P.; Ma, C.; Wang, W.-W.*; Liu, J.-C.*; Jia, C.-J.*, Identifying the key structural features of Ni-based catalysts for the CO₂ methanation reaction. J. Catal., 2024, 436, 115585.

[9] Xu, K.#; Liu, J.-C.#; Wang, W.-W.; Zhou, L.-L.; Ma, C.; Guan, X.; Wang, F. R.*; Li, J.*; Jia, C.-J.*; Yan, C.-H., Catalytic properties of trivalent rare-earth oxides with intrinsic surface oxygen vacancy. Nat. Commun., 2024, 15, 5751.

[10] Li, Q.; Zhang, B.; Sun, C.; Sun, X.; Li, Z.; Du, Y.*; Liu, J.-C.*; Luo, F.*, Enhanced Alkaline Hydrogen Evolution Reaction via Electronic Structure Regulation: Activating PtRh with Rare Earth Tm Alloying. Small, 2024, 20, 32, 2400662.

[11] Liang, Z.; Song, L.; Jiang, Y.; Liu, J.-C.*; Zhang, Y.; Zhang, Q.; Yan, C.-H.; Du, Y.*, Penta-Coordinated Y Sites Modulated Single Bi Sites for Promoted Selectivity of Electrochemical CO₂ Reduction. Adv. Funct. Mater., 2024, 34, 2311087.

2023年：

[1] Liu, J.-C.*, Luo, F.; Li, J., Electrochemical Potential-Driven Shift of Frontier Orbitals in M-N-C Single-Atom Catalysts Leading to Inverted Adsorption Energies. J. Am. Chem. Soc., 2023, 145, 25264-25273.

[2] Fu, X.-P.; Wu, C.-P.; Wang, W.-W.; Jin, Z.; Liu, J.-C.*; Ma, C.*; Jia, C.-J.*, Boosting reactivity of water-gas shift reaction by synergistic function over CeO_2-x/CoO_1-x/Co dual interfacial structures. Nat. Commun., 2023, 14, 6851.

[3] Zhang, S.; Yin, L.; Wang, S.; Liu, J.-C.*; Zhang, Y.; Wen, Y.; Zhang, Q.; Du, Y.*, Ternary Rare Earth Alloy Pt_3-xIr_xSc Nanoparticles Modulate Negatively Charged Pt via Charge Transfer to Facilitate pH-universal Hydrogen Evolution. ACS Nano, 2023, 17, 23103-23114.

[4] Li, Q.; Sun, C.; Fu, H.; Zhang, S.; Sun, X.; Liu, J.-C.*; Du, Y.*; Luo, F.*, Enhanced Alkaline Hydrogen Evolution Reaction through Lanthanide-Modified Rhodium Intermetallic Catalysts. Small, 2023, 20, 12, 2307052.

[5] Liu, T.; Zhao, X.; Liu, X.*; Xiao, W.*; Luo, Z.; Wang, W.*; Zhang, Y.; Liu, J.-C.*, Understanding the hydrogen evolution reaction activity of doped single-atom catalysts on two-dimensional GaPS₄ by DFT and machine learning. Journal of Energy Chemistry, 2023, 81, 93-100.

[6] Liu, J.-C.; Xiao, H.; Zhao, X.-K.; Zhang, N.-N.; Liu, Y.; Xing, D.-H.; Yu, X.; Hu, H.-S.; Li, J.*, Computational Prediction of Graphdiyne-Supported Three-Atom Single-Cluster Catalysts. CCS Chemistry, 2023, 5, 152-163.

[7] Fu, N.; Liang, X.; Wang, X.; Gan, T.; Ye, C.; Li, Z.*; Liu, J.-C.*; Li, Y.*, Controllable Conversion of Platinum Nanoparticles to Single Atoms in Pt/CeO₂ by Laser Ablation for Efficient CO Oxidation. J. Am. Chem. Soc., 2023, 145, 9540-9547.

2022年：

[1] Wang, X.#; Fu, N.#; Liu, J.-C.#; Yu, K.#; Li, Z.*; Li, Y.*, Atomic replacement of PtNi nanoalloys within Zn-ZIF-8 for the fabrication of multi-site CO₂ reduction electrocatalyst. J. Am. Chem. Soc., 2022, 144, 23223-23229.

[2] Liu, J.-C.#; Luo, L.#; Xiao, H.; Zhu, J.; He, Y.*; Li, J.*, Metal-Affinity of Support Dictates Sintering of Gold Catalysts. J. Am. Chem. Soc., 2022, 144, 20601-20609.

[3] Yan, H.#; Qin, X.#; Liu, J.-C.#; Cai, L.; Xu, P.; Song, J.-J.; Ma, C.; Wang, W.-W.; Jin, Z.; Jia, C.-J.*, Releasing the limited catalytic activity of CeO₂-supported noble metal catalysts via UV-induced deep dechlorination. J. Catal., 2022, 413, 703-712.

[4] Liu, X.; Liu, T.; Xiao, W.; Wang, W.*; Zhang, Y.; Wang, G.; Luo, Z.; Liu, J.-C.*, Strain engineering in single-atom catalysts: GaPS₄ for bifunctional oxygen reduction and evolution. Inorg. Chem. Front., 2022, 9, 4272-4280.

[5] Deng, Y.#; Guo, Y.#; Jia, Z.#; Liu, J.-C.#; Guo, J.; Cai, X.; Dong, C.; Wang, M.; Li, C.; Diao, J.; Jiang, Z.; Xie, J.; Wang, N.; Xiao, H.; Xu, B.; Zhang, H.; Liu, H.*; Li, J.*; Ma, D.*, Few-Atom Pt Ensembles Enable Efficient Catalytic Cyclohexane Dehydrogenation for Hydrogen Production. J. Am. Chem. Soc., 2022, 144, 3535-3542.

2016-2021年：

[1] Wang, V.*; Xu, N.; Liu, J.-C.; Tang, G.; Geng, W.-T., VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code. Comput. Phys. Commun., 2021, 267, 108033.

[2] Liu, J.-C.; Xiao, H.*; Li, J.*, Constructing High-Loading Single-Atom/Cluster Catalysts via an Electrochemical Potential Window Strategy. J. Am. Chem. Soc., 2020, 142, 3375-3383.

[3] Duan, H.#; Liu, J.-C.#; Xu, M.#; Zhao, Y.; Ma, X.-L.; Dong, J.; Zheng, X.; Zheng, J.; Allen, C. S.; Danaie, M.; Peng, Y.-K.; Issariyakul, T.; Chen, D.; Kirkland, A. I.; Buffet, J.-C.; Li, J.*; Tsang, S. C. E.*; O'Hare, D.*, Molecular nitrogen promotes catalytic hydrodeoxygenation. Nat. Catal., 2019, 2, 1078-1087.

[4] Lang, R.#; Xi, W.#; Liu, J.-C.#; Qiao, B.*; Li, J.*; Zhang, T.*, Non defect-stabilized thermally stable single-atom catalyst. Nat. Commun., 2019, 10, 234.

[5] Liu, J.-C.; Tang, Y.; Wang, Y.-G.; Zhang, T.; Li, J.*, Theoretical understanding of the stability of single-atom catalysts. Natl. Sci. Rev., 2018, 5, 638-641.

[6] Liu, J.-C.; Ma, X.-L.; Li, Y.; Wang, Y.-G.; Xiao, H.; Li, J.*, Heterogeneous Fe₃ single-cluster catalyst for ammonia synthesis via an associative mechanism. Nat. Commun., 2018, 9, 1610.

[7] He, Y.#; Liu, J.-C.#; Luo, L.#; Wang, Y.-G.; Zhu, J.; Du, Y.; Li, J.*; Mao, S. X.*; Wang, C.*, Size-dependent dynamic structures of supported gold nanoparticles in CO oxidation reaction condition. Proc. Natl. Acad. Sci. U.S.A., 2018, 115, 7700-7705.

[8] Liu, J.-C.; Wang, Y.-G.*; Li, J.*, Toward Rational Design of Oxide-Supported Single-Atom Catalysts: Atomic Dispersion of Gold on Ceria. J. Am. Chem. Soc., 2017, 139, 6190-6199.

[9] Liu, J.-C.; Tang, Y.; Chang, C.-R.*; Wang, Y.-G.*; Li, J.*, Mechanistic Insights into Propene Epoxidation with O₂-H₂O Mixture on Au₇/alpha-Al₂O₃: A Hydroproxyl Pathway from ab Initio Molecular Dynamics Simulations. ACS Catal., 2016, 6, 2525-2535.