石油化工,精细化工

1、金属纳微催化剂及材料设计
面向石油化工、精细化工和能源化工应用的金属纳米催化剂，采用密度泛函、分子动力学等多(介)尺度模拟的方法和机器学习算法进行共性规律的理论研究，建立金属纳微催化剂及材料的筛选方法。
2、双氧水原位合成与氧化催化剂的开发
钛硅分子筛耦合金属催化剂的微观结构理论研究，可控制备技术的开发，及其在烃类选择性氧化反应的应用。
3、大数据与人工智能驱动的催化材料制备配方研发

Oxygen Reduction Reaction;Density Functional Theory;N-doped Porous Carbons;Density-functional Theory;Single-atomic Iron Catalysts;Fe-pyrrolic-n Moieties;Hydrogen Evolution Reaction;Oxygen Evolution Reaction;Dft Calculation;Ethylene Epoxidation

[1] Haoxiang Xu, Daojian Cheng, Dapeng Cao & Xiao Cheng Zeng. Revisiting the universal principle for the rational design of single-atom electrocatalysts Nature Catalysis, 2024, 7, 207-218.  
[2] Jiayi Wang#, Haoxiang Xu#(共同一作), Yihao Zhang, Jianguo Wu, Haowen Ma, Xuecheng Zhan, Jiqin Zhu, and Daojian Cheng*Discovery of Alloy Catalysts Beyond Pd for Selective Hydrogenation of Reformate via First-Principle Screening with Consideration of H-Coverage Angew. Chem. Int. Ed. 2024, 63, e202317592
[3] Xu, H.; Zhu, L.; Nan, Y.; Xie, Y.; Cheng, D.*, Revisit the Role of Metal Dopants in Enhancing the Selectivity of Ag-Catalyzed Ethylene Epoxidation: Optimizing Oxophilicity of Reaction Site via Cocatalytic Mechanism. ACS Catalysis, 2021, 11, 3371−3383
[4] Jin Liu, Jiqin Zhu, Haoxiang Xu,* and Daojian Cheng*Rational Design of Heteroatom-Doped Fe−N−C Single-Atom Catalysts for Oxygen Reduction Reaction via Simple Descriptor ACS Catalysis2024, 14, 6952−6964
[5] Jin Liu, Yihao Zhang, Jiamei Wei, Jiqin Zhu, Haoxiang Xu,* and Daojian Cheng* Rational Design of Pd-Based Alloys for 1,3-Butadiene Selective Hydrogenation via Equilibrium Models of Nanoparticles ACS Catalysis2024, 14, 5924−5935
[6] Hui Xu, Haoxiang Xu,* and Daojian Cheng* Resolving the Reaction Mechanism for Oxidative Hydration of Ethylene toward Ethylene Glycol by Titanosilicate Catalysts ACS Catalysis2022, 12, 9446−9457
[7] Reversible hydrogen spillover induced by Brønsted acid for accelerating direct synthesis of hydrogen peroxide Jianguo Wu, Haoxiang Xu*, Dong Cao , Daojian Cheng* Journal of Catalysis 436 (2024) 115620
[8] Understanding oxygen reduction reaction activity of Pt-based nanoparticles from Pt atomic layers to Pt single atom alloy Xiaoyu Huang, Haoxiang Xu,* Jiqin Zhu, Daojian Cheng,* Journal of Catalysis 431 (2024) 115367
[9] Run Jiang, Zelong Qiao, Haoxiang Xu*, Dapeng Cao *Defect engineering of Fe‐N‐C single‐atom catalysts for oxygen reduction reaction Chinese Journal of Catalysis 48 (2023) 224–234
[10] Selective Enhancement of Ethylene Epoxidation via Directing Reaction Pathways over Ag Single-Atom Catalyst Zuran Yu, Lin Zhu, Haoxiang Xu,* and Daojian Cheng* Ind. Eng. Chem. Res.2024, 63, 3044−3056
[11] Cao, D.#; Xu, H.#(共同一作); Cheng, D.*, Branch-leaf-shaped CuNi@NiFeCu nanodendrites as highly efficient electrocatalysts for overall water splitting. Applied Catalysis B: Environmental, 2021, 298, 120600
[12] Cao, D.; Wang, J.; Zhang, H.; Xu, H.*; Cheng, D.*, Growth of IrCu nanoislands with rich IrCu/Ir interfaces enables highly efficient overall water splitting in non-acidic electrolytes. Chemical Engineering Journal, 2021, 416, 129128

授权国家专利3项：
1. 一种催化材料高通量计算方法和系统，201911357736.3，程道建，许昊翔
2. 基于高通量实验与计算的催化材料筛选方法和系统，201911357752.2，程道建，许昊翔
3. 一种合金催化材料的筛选方法及装置，202110456925.7，程道建，许昊翔，刘金

1. 乙炔选择性加氢反应中Ni 基合金催化剂表面结构重构对催化性能的调控机制研究  50万元  2024/01-2027/12  主持  国家自然科学基金项目面上项目
2. 非贵金属硫族化合物在析氧反应中的活性位点结构演变和性能调控 24万元2021/01-2023/12  主持  国家自然科学基金项目青年项目
3. Cu 基催化剂电催化乙炔加氢 中国科协青年托举人才项目 30万元 2022/10-2024/10  主持 中国科协
4. 耦合机器学习算法和结构描述符的材料设计平台的开发及应用   18万元 2019.7-2021.6    主持  中国博士后科学基金特别资助（站前）
5. 碳四烷基化原料预加氢钯基合金催化剂的设计与制备 20万元 2020.1-2021.12   主持   中国石油科技创新基金
6. 贵金属等效减量基础研究  50万元 2022/1-2026/12 参加 科学技术部重点研发计划 
7. 碱性膜燃料电池关键纳米材料的理性设计与筛选 40万元 2019/11-2024/10 参加 科学技术部重点研发计划纳米专项 
8. MIBC催化脱水制备4MP1小试研究 150万元 2022.3-2024.12 主持中国石油化工股份有限公司合作技术开发合同

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