2008-2011   英国贝尔法斯特女王大学化学与化学工程学院，物理化学专业，理学博士，导师: Peijun Hu

2005-2008   复旦大学化学系，物理化学专业，硕士研究生，导师：陆靖

2001-2005   复旦大学化学系，化学专业，理学学士

2024-至今    beat365，教授，博士生导师

2011-2023   华东理工大学化学与分子工程学院，讲师、副教授、教授， 博士生导师

2016-2023    华东理工大学，国际合作与交流处，副处长

2018-2023    华东理工大学，中德工学院，副院长（主持工作）、院长

计算化学、多相催化理论、催化信息学

1. 催化反应动力学：复杂催化体系（复合材料、多孔材料、光电催化）多尺度模拟的动力学方法发展

2. 反应机理自动化搜索：基于人工智能方法自动化搜索工况反应条件下动态催化过程反应机理 

3. 数据与知识共同驱动的催化剂理性设计

作为负责人承担过科技部重点研发计划催化专项子课题、国家自然科学基金优秀青年、重点研发计划培育、面上、青年等多项项目。

• 科技部重点研发计划催化专项子课题（2023）

• 国家自然科学基金优秀青年科学基金（2020）

以第一作者或通讯作者在Science、Chem、JACS、Angew. Chem. Int. Ed.、Nature Commun.等期刊发表SCI论文60余篇。

2024

• Jie Zhang, LiangLiang Liu, Zaiwang Zhao,* Chin-Te Hung, Binhang Wang, Linlin Duan, Kexin Lv, Xiao-Ming Cao,* Yun Tang,* Dongyuan Zhao*, Hydrogen-Bonded Mesoporous Frameworks with Tunable Pore Sizes and Architectures from Nanocluster Assembly Units, J. Am. Chem. Soc. 2024, 146, 17866-17877.
  

• Hai Wang^#, Qian Xiang^#, Yiming Niu, Liang Wang*, Bingsen Zhang, Shengqi Chu, Yu Hui, Jiabao Yang, Yucai Qin, Lijuan Song, Song Qin, Junyi Zhang, Xionghou Gao, Xiao-Ming Cao*, and Feng-Shou Xiao*, Sterically controllable adsorption on nickel surface for selective reductive amination, Chem Catal. 2024, 4, 100857.

• Lujie Liu^#, Jiaye Lu^#, Yahui Yang, Wolfgang Ruettinger, Xinhua Gao, Ming Wang, Hao Lou, Zhandong Wang, Yifeng Liu, Xin Tao, Lina Li, Yong Wang, Hangjie Li, Hang Zhou, Chengtao Wang, Qingsong Luo, Huixin Wu, Kaidi Zhang, Jiabi Ma*, Xiaoming Cao*, Liang Wang*, Feng-Shou Xiao*, Dealuminated Beta zeolite reverses Ostwald ripening for durable copper nanoparticle catalysts, Science 2024, 383, 94–101.

2023

• Yifeng Liu^#, Zhaoqing Liu^#, Jian Zhang, Feng-Shou Xiao, Xiaoming Cao*, Liang Wang*, Efficient Catalytic Production of Hydrogen Peroxide Using Tin-containing Zeolite Fixed Palladium Nanoparticles with Oxidation Resistance, Angew. Chem. Int. Ed. 2023, e202312377. 
  

• Lu Cheng, Xuning Chen, P Hu, Xiao-Ming Cao*, Advantages and limitations of hydrogen peroxide for direct oxidation of methane to methanol at mono-copper active sites in Cu-exchanged zeolites, Chin. J. Catal. 2023, 51, 135-144.

• Baiyang Yu^#, Lu Cheng^#, Sheng Dai#, Yongjun Jiang, Bing Yang, Hong Li, Yi Zhao, Jing Xu, Ying Zhang, Chengsi Pan, Xiao-Ming Cao*, Yongfa Zhu, Yang Lou*, Silver and Copper Dual Single Atoms Boosting Direct Oxidation of Methane to Methanol via Synergistic Catalysis, Adv. Sci. 2023, 2302143.

• Xueliang Fan, Cong Liu, Boxu Gao, He Li, Yahong Zhang, Hongbin Zhang*, Qingsheng Gao*, Xiaoming Cao*, Yi Tang*, Electronic Structure Engineering of Pt Species over Pt/WO₃ toward Highly Efficient Electrocatalytic Hydrogen Evolution, Small 2023, 2301178.

• Xinyu Liu^#, Ziwei Ye^#,*, Qian Xiang^#, Zehong Xu, Wenhui Yue, Chunchun Li, Yikai Xu, Lingzhi Wang, Xiaoming Cao*, Jinlong Zhang*, Boosting electromagnetic enhancement for detection of non-adsorbing analytes on semiconductor SERS substrates Chem 2023, 9, 1464-1476.

• Li Wang^#, Wende Hu^#, Zhou Shang, Xiaoming Cao*, Yun Guo*, Jiayi Li, Qiyuan Gu, Ke Li, Xiaobo Li,  Regulating potassium state to enable the high performance of Co₃O₄ for catalytic oxidation, Fuel 2023, 335, 126968.

• Mengyu Zeng#, Lu Cheng#, Qingqing Gu#, Bing Yang, Baiyang Yu, Jing Xu, Ying Zhang, Chengsi Pan, Xiao-Ming Cao*, Yang Lou*, Yongfa Zhu*, ZSM-5-confined Cr₁-O₄ active sites boost methane direct oxidation to C1 oxygenates under mild conditions, EES. Catal. 2023, 1(2), 153-161.

-2022

• Xueliang Fan^#, Cong Liu^#, Minying Wua, Boxu Gao,  Luyao Zheng, Yahong Zhang, Hongbin Zhang*, Qingsheng Gao*, Xiaoming Cao*, Yi Tang*, Synergistic effect of dual active sites over Ru/α-MoC for accelerating alkaline hydrogen evolution reaction, Appl. Catal. B: Environ. 2022, 318, 121867.

• Ying Xin, Lu Cheng, Yanan Lv, Junxiu Jia, Dongxu Han, Nana Zhang, Jin Wang, Zhaoliang Zhang*, and Xiao-Ming Cao*, Experimental and Theoretical Insight into the Facet-Dependent Mechanisms of NO Oxidation Catalyzed by Structurally Diverse Mn₂O₃ Nanocrystals, ACS Catal. 2022, 12(1), 397–410.

• Jiayan Xu, Xiao-Ming Cao,* Peijun Hu, Perspective on computational reaction prediction using machine learning methods in heterogeneous catalysis, Phys. Chem. Chem. Phys. 2021, 23, 11155–11179.  (invited)

• Xuan Tang,^# Li Wang,^# Bing Yang,^# Chen Fei, Tingyi Yao, Wei Liu, Yang Lou*, Qiguang Dai, Yafeng Cai, Xiao-Ming Cao,* Wangcheng Zhan, Yanglong Guo, Xue-Qing Gong, Yun Guo*, Direct Oxidation of Methane to Oxygenates on Supported Single Cu Atom Catalyst, Appl. Catal. B: Environ. 2021, 285, 119827.

• Yang Lou,^# Yafeng Cai,^# Wende Hu,^# Li Wang, Qiguang Dai, Wangcheng Zhan, Yanglong Guo, Peijun Hu, Xiao-Ming Cao,* Jingyue Liu,* Yun Guo*, Identification of Active Area as Active Center for CO Oxidation over Single Au Atom Catalyst, ACS Catal. 2020, 10(11), 6094-6101.

• Wende Hu,^# Zhengjiang Shao,^# Xiao-Ming Cao,* Peijun Hu*, Multi sites vs single site for catalytic combustion of methane over Co₃O₄(110): A first-principles kinetic Monte Carlo study, Chin. J. Catal. 2020, 41(9), 1369-1377.

• Xiao-Ming Cao,* Zheng-Jiang Shao and P. Hu A Fast Species Redistribution Approach to Accelerate Kinetic Monte Carlo Simulation for Heterogeneous Catalysis, Phys. Chem. Chem. Phys. 2020, 22(14), 7348-7364.

• Jiayan Xu, Xiao-Ming Cao,* Peijun Hu, Improved Prediction for Methane Activation Mechanism on Rutile Metal Oxides by a Machine Learning Model with Geometrical Descriptors, J. Phys. Chem. C 2019, 123(47), 28802-28810.

• Zhengjiang Shao, Lidong Zhang, Huihui Liu, Xiao-Ming Cao*, Peijun Hu Enhanced Interfacial H₂ Activation for Nitrostyrene Catalytic Hydrogenation over Rutile Titania Supported Gold by Coadsorption: a First Principles Microkinetic Simulation Study, ACS Catal. 2019, 9(12), 11288-11301.

• Ying Xin, Hao Li, Nana Zhang, Qian Li, Zhaoliang Zhang,* Xiaoming Cao,* P. Hu, Lirong Zheng, and James A. Anderson*, Molecular-Level Insight into Selective Catalytic Reduction of NOx with NH3 to N2 over a Highly Efficient Bifunctional Va-MnOx Catalyst at Low Temperature, ACS Catal. 2018, 8 (6), 4937-4949.

• Ying Xin, Nana Zhang, Qian Li, Zhaoliang Zhang,* Xiaoming Cao,* Lirong Zheng, Yuewu Zeng, James A. Anderson*, Active site identification and modification of electronic states by atomic-scale doping to enhance oxide catalyst innovation, ACS Catal. 2018, 8 (2), 1399-1404.
  

• Guanqun Han, Yan-Huan Jin, R. Alan Burgess, Nicholas E. Dickenson, Xiao-Ming Cao,* Yujie Sun*, Visible-Light-Driven Valorization of Biomass Intermediates Integrated with H₂ Production Catalyzed by Ultrathin Ni/CdS Nanosheets, J. Am. Chem. Soc. 2017, 139(44), 15584-15587.

• Zhangping Shi, Kaiqi Nie, Zheng-Jiang Shao, Boxu Gao, Huanlei Lin, Hongbin Zhang, Bolun Liu, Yangxia Wang, Yahong Zhang, Xuhui Sun,* Xiao-Ming Cao,* P. Hu, Qingsheng Gao* and Yi Tang*, Phosphorus-Mo₂C@carbon nanowires toward efficient electrochemical hydrogen evolution: composition, structural and electronic regulation, Energy & Environ. Sci. 2017,10(5), 1262-1271.

• Jiwei Wang^#, Xiaoming Cao,^# Shichang Lv, Caiyun Zhang, Sheng Xu, Min Shi & Jun Zhang, Synthesis and structures of gold and copper carbene intermediates in catalytic amination of alkynes, Nat. Commun. 2017, 8, 14625.

• Yang Lou, Jian Ma, Wende Hu, Qiguang Dai, Li Wang, Wangcheng Zhan, Yanglong Guo, Xiao-Ming Cao,* Yun Guo,* P. Hu, and Guanzhong Lu Low-temperature methane combustion over Pd/H-ZSM-5: active Pd sites with specific electronic properties modulated by acidic sites of H-ZSM-5, ACS Catal. 2016, 6(12), 8127-8139.

• Wende Hu, Jinggang Lan, Yun Guo, Xiao-Ming Cao,* and P. Hu* Origin to Efficient Catalytic Combustion of Methane over Co3O4(110): Active Low-Coordination Lattice Oxygen and Cooperation of Multi Active Sites, ACS Catal. 2016, 6(8), 5508-5519.

• Bo Yang, Xue-Qing Gong, Hai-Feng Wang, Xiao-Ming Cao*, John Rooney, and P. Hu*, Evidence to Challenge the Universality of the Horiuti-Polanyi Mechanism for Hydrogenation in Heterogeneous Catalysis: Origin and Trend of the Preference of a Non-Horiuti-Polanyi Mechanism, J. Am. Chem. Soc. 2013, 135(40), 15244-15250.

1. 《统一的催化动力学模拟程序软件》，2021SR1211682, https://github.com/xmcao-ccc/scaks

2. 一种多相催化中克服表面物种快速迁移的加速模拟方法， ZL201910122197.9，曹宵鸣， 邵正将， 孙希彤， 胡培君

3. 结合ODE积分和牛顿法迭代的多相催化表面覆盖度获取方法，ZL201810863226.2，曹宵鸣 邵正将 胡培君

每年招收1名博士生，1-2名硕士生，1-2名本科生（毕业论文）。常年欢迎具有多相催化理论研究、机器学习、多尺度动力学模拟或凝聚态计算等相关背景博士后加入，共同发展，邮件（xmcao@sjtu.edu.cn）联系。