曹宵鸣博士

教授、博士生导师

国家自然科学基金委优秀青年科学基金（2020）

ORCID: https://orcid.org/0000-0002-4782-853X

联系地址：实验十四楼307

电话：021-64253457, 021-64253480  邮箱：xmcao@ecust.edu.cn

招生专业：工业催化

【教育及科研经历】

【主要研究方向及成果】

   从事理论催化和计算化学研究，主要发展基于密度泛函理论计算的多尺度模拟方法，结合机器学习算法，探索低碳烷烃资源化、光电催化等新能源生产过程中的催化反应机制变化规律、复杂多相催化反应体系机理的自动化搜索和催化剂材料理性优化的方法。

   以第一作者或通讯作者在JACS、Nature Commun.、Energy Environ. Sci.、ACS Catal.、J. Mater. Chem. A、ChemSusChem、Chem. Eng. J.等国际知名期刊发表SCI论文40余篇，H-index 30。作为负责人先后承担青年、面上、重点研发计划培育、优秀青年等国家自然科学基金各类项目多项。同时，主讲本科生《材料科学基础》、《人工智能和材料化学》课程。

【代表性成果】

1. 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.

2. 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.

3. Jiwei Wang, Xiaoming Cao (co-first author), Shichang Lv, Caiyun Zhang, Sheng Xu, Min Shi & Jun Zhang Synthesis and structures of gold and copper carbene intermediates in catalytic amination of alkynes Nature Commun. 2017, 8,14625

4. 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

5. 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

6. 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, 6094-6101

7. 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

8. 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 NO_x with NH₃ to N₂ over a Highly Efficient Bifunctional V_a-MnO_x Catalyst at Low Temperature ACS Catal.2018, 8(6), 4937-4949

9. 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.

10. 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.