• 近真实反应条件下催化反应机理的计算模拟

面向工业催化实际工况，发展多尺度计算模拟方法，揭示催化剂在温度、压力、反应气氛及动态结构演化等近真实反应条件下的催化机制。重点研究催化剂结构演变、反应网络、动力学过程及构效关系，建立连接理论计算与实验表征的研究框架，为高性能催化剂设计、反应过程优化及绿色化工发展提供理论支撑，推动计算催化向真实反应体系发展。

• 机器学习辅助催化新材料的智能设计

融合机器学习、人工智能与计算材料学，构建催化材料高效筛选与智能设计新范式。围绕催化活性、稳定性和选择性等关键性能，发展可解释机器学习模型与高通量计算方法，实现催化材料的快速预测、精准设计及逆向优化，加速新型催化剂的研发进程，为人工智能赋能材料科学发展和战略性新材料创新提供重要支撑。

• 物理外场作用下催化性能的协同调控

聚焦电场、磁场、应力场等物理外场对催化过程的调控作用，揭示外场影响电子结构、界面性质及反应路径的内在机制，建立外场与催化性能之间的构效关系。发展多场耦合催化理论与计算方法，为突破传统催化性能限制、构筑高效低能耗催化体系提供理论基础，服务能源转化、环境治理及绿色化工等国家重大需求。

1. Tian, H.-K.; Ban, T.; Su, X.; Luo, D.-C.; Xiong, L.; Zhang, M.; Wang, F.-Z.; Huang, Z.-Q.*; Chang, C.-R.*, Identification of Double-Chain Zn₈O₈ Structure on ZrO₂ as a Highly Active Site for CO₂ Hydrogenation to Methanol, J. Phys. Chem. Lett., 2025, 16, 9444-9452.

2. Xi, M.-J.; Yu, X.-Y.; Su, X.; Xiong, L.; Ning, X.; Gao, P.; Huang, Z.-Q.*; Chang, C.-R.*, Uncovering the Crucial Role of Oxygen Vacancy in Altering Activity and Selectivity of CO₂ Hydrogenation on ZnGa₂O₄ Spinel Surfaces, ACS Catal., 2025, 15, 4185-4197.

3. Su, X.; Huang, Z.-Q.*; Chang, C.-R.*, Self-adaptive copper pairs on CuO(111) boosting ammonia catalytic combustion, AIChE J, 2025, 71, e18864.

4. Ma, R.; Zhang, J.; Gong, J.; Lin, Y.; Zhang, J.; Huang, Z.-Q.*; Chang, C.-R.; Liu, S.; Zhu, W.; Wang, Y.; Zeng, K.; Tao, Y.; Hu, J.; Zhang, Z.; Liang, X.; Han, Y.; Mao, J.; Zhuang, Z.; Yan, J.; Wang, D.*; Xiong, Y.*, The Cooperative Effects of the Rh-M Dual-Metal Atomic Pairs in Formic Acid Oxidation, Angew. Chem. Int. Ed., 2025, 64, e202503095.

5. Zhang, H.-X.; Huang, Z.-Q.*; Ban, T.; Su, X.; Yang, B.; Chang, C.-R., DFT Studies of CO Reaction Behaviors on α-Fe₂O₃(001) Oxygen-Vacancy Surface in Chemical Looping Reforming, Chin. J. Chem. Phys., 2024, 37, 116-124.

6. Huang, Z.-Q.; Su, X.; Yu, X.-Y.; Ban, T.; Gao, X.; Chang, C.-R., Theoretical Perspective on the Design of Surface Frustrated Lewis Pairs for Small-Molecule Activation, J. Phys. Chem. Lett., 2024, 15, 5436-5444.

7. Su, X.; Gao, X.; Yu, X.-Y.; Chang, C.-R.; Huang, Z.-Q.*, Design of Cu-Based Bimetals for Ammonia Catalytic Combustion via DFT-Based Microkinetic Modeling, J. Catal., 2024, 429, 115264.

8. Liu, L.; Qiu, M.; Liu, S.; Ma, H.; Huang, Z.-Q.*; Chang, C.-R., Design of Frustrated Lewis Pairs by Functionalizing N-Doped Graphene Edge with Tunable Activity for H₂ Dissociation, J. Phys. Chem. C, 2023, 127, 6714-6722.

9. Huang, Z.-Q.^#; He, S.-Y.^#; Ban, T.; Gao, X.; Xu, Y.-H.; Chang, C.-R., Mechanistic and Microkinetic Study of Nonoxidative Coupling of Methane on Pt-Cu Alloy Catalysts: From Single-Atom Sites to Single-Cluster Sites, Chin. J. Catal., 2023, 48, 90-100.
   

10. Huang, Z.-Q.; Chen, Y.-T.; Chang, C.-R.^*; Li, J. Theoretical insights into dual-metal-site catalysts for the nonoxidative coupling of methane. ACS Catal., 2021, 11, 13149-13159.

11. Huang, Z.-Q.; Li, T.-H.; Yang, B.; Chang, C.-R.^*, Role of surface frustrated Lewis pairs on reduced CeO₂(110) in direct conversion of syngas. Chinese J. Catal., 2020, 41, 1906-1915.

12. Xiong, Y.^#; Dong, J.^#; Huang, Z.-Q.^# (共同一作); Xin, P.; Chen, W.; Wang, Y.; Li, Z.; Jin, Z.; Xing, W.; Zhuang, Z.; Ye, J.; Wei, X.; Cao, R.; Gu, L.; Sun, S.; Zhuang, L.; Chen, X.; Yang, H.; Chen, C.; Peng, Q.; Chang, C.-R.; Wang, D.^*; Li, Y.^*, Single-atom Rh/N-doped carbon: Highly efficient electrocatalysts for formic acid oxidation. Nat. Nanotechnol., 2020, 15, 390-397.

13. Ruan, C.^#; Huang, Z.-Q.^# (共同一作); Lin, J.; Li, L.; Liu, X.; Tian, M.; Huang, C.; Chang, C.-R.^*; Li, J.; Wang, X.^*, Synergy of the catalytic activation on Ni and the CeO₂–TiO₂/Ce₂Ti₂O₇ stoichiometric redox cycle for dramatically enhanced solar fuel production. Energy Environ. Sci., 2019, 12, 767-779.

14. Zhang, S.^#; Huang, Z.-Q.^# (共同一作); Chen, X.; Gan, J.; Duan, X.; Yang, B.; Chang, C.-R.^*; Qu, Y.^*, Hydrogen activation enabled by the interfacial frustrated Lewis pairs on cobalt borate nanosheets. J. Catal.,2019, 372, 142-150.

15. Huang, Z.-Q.; Zhang, T.; Chang, C.-R.^*; Li, J., Dynamic frustrated Lewis pairs on ceria for direct nonoxidative coupling of methane. ACS Catal.,2019, 9, 5523-5536.

16. Huang, Z.-Q.; Liu, L.-P.; Qi, S.; Zhang, S.; Qu, Y.; Chang, C.-R.^*, Understanding all-solid frustrated-Lewis-pair sites on CeO₂ from theoretical perspectives. ACS Catal.,2018, 8, 546-554.

17. Zhang, S.^#; Huang, Z.-Q. ^#(共同一作); Ma, Y.; Gao, W.; Li, J.; Cao, F.; Li, L.; Chang, C.-R.^*; Qu, Y.^*, Solid frustrated-Lewis-pair catalysts constructed by regulations on surface defects of porous nanorods of CeO₂. Nat. Commun.,2017, 8, 15266. 

18. Huang, Z.-Q.; Long, B.; Chang, C.-R.^*, A theoretical study on the catalytic role of water in methanol steam reforming on PdZn(111). Catal. Sci. Technol.,2015, 5, 2935-2944.

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1. 国家自然科学基金委员会, 青年科学基金项目（C类）[原青年科学基金项目], 22108213, 基于金属氢化物载氢体设计的甲烷氮气化学链共转化的理论研究, 2022-01-01 至 2024-12-31, 30万元, 项目负责人

2. 中华人民共和国科学技术部, 国家级, 2023YFA1506300, 非周期晶格氧催化反应, 2023-12 至 2028-11, 1594.06万元, 子课题负责人（88.88万元）

3. 国家自然科学基金委员会, 联合基金项目, U23A20112, 二氧化碳加氢制低碳烯烃高熵金属氧化物-分子筛的高通量设计、制备及催化性能研究, 2024-01-01 至 2027-12-31, 260万元, 主要参与人

4. 国家自然科学基金委员会, 重点项目, 22038011, 基于解耦策略的生物质化学链重整制备富氢合成气过程研究, 2021-01-01 至 2025-12-31, 300万元, 主要参与人

5. 国家自然科学基金委员会, 面上项目, 52176142, 高浓度氨清洁催化燃烧机理与技术研究, 2022-01- 01 至 2025-12-31, 59万元, 主要参与人

6. 国家自然科学基金委员会, 面上项目, 22078257, 甲烷无氧偶联用SA-FLP双活性位耦合催化剂的设计、构筑与性能研究, 2021-01-01 至 2024-12-31, 64万元, 主要参与人