2001-2004    英国贝尔法斯特女王大学，物理化学专业，理学博士，导师：Peijun Hu

1996-2000    上海交通大学，威廉WilliamHill官网，应用化学专业，工学学士

2024-今         上海交通大学，威廉WilliamHill官网，教授，博士生导师

2007-2023    华东理工大学，化学与分子工程学院，教授，博士生导师

2004-2007    美国普林斯顿大学，化学系，博士后，合作导师：Annabella Selloni，Ulrike Diebold

1、铈基稀土催化材料的理论模拟与开发

2、多相催化理论

3、计算化学，理论化学

4、人工智能方法开发及其在化学研究中的应用

国家自然科学基金重点项目（2026）

国家重点研发计划项目（课题）（2018，2024）

国家自然科学基金国家杰出青年科学基金（2018）

国家自然科学基金优秀青年科学基金（2013）

上海市科学技术委员会“优秀学术带头人计划”项目（2017）

上海市曙光计划项目（2013）

上海市“东方学者”特聘教授（2010）

After SJTU

1.     Jiangting Zhao, Lunqiao Xiong, Yaxuan Zheng, Qinxue Nie, Zekai Yu, Junjun Guo, Xiyi Li, Qichen Liu, Xiao Sun, Xusheng Zheng, Zhiqiang Wang, Annabella Selloni*, Xueqing Gong*, Weixin Huang* and Junwang Tang*

Green synthesis of hydrogen and formaldehyde from methanol with enhanced quantum efficiency

Nature Sustainability (2026) https://doi.org/10.1038/s41893-026-01959-9

2.     Yuan Yao, Zhi-Qiang Wang*, Zhengzheng Dang, Junying Tang, Kelei Huang, Mengyao Bao, Tianshuo Zhao, Yanming Wang, Xiangchao Meng, Chengliang Mao, Xue-Qing Gong*, Yulian He*

Coupling Interfacial Charge Separation with Oxygen Vacancy Dynamics for Light-driven Dry Reforming of Methane via CeO₂ nanosheets

ACS Catalysis 16, 15187-15198 (2026)

3.     Yongping Cui, Yuanbo Li, Zhi-qiang Wang, Xueliang Zhang, Lu Han*, Xueli Wang, Jinquan Chen*, Aokun Liu, Lu Yu, Changlin Tian*, Xue-qing Gong*, Wanning Zhang & Yuxi Fang*

Spin-Polarized Chiral ZnIn₂S₄ for Targeted Solar-Driven CO₂ Reduction to Acetic Acid

Angewandte Chemie International Edition 65(20), e3091087 (2026)

4.     Chenxin Xu, Zhi-Qiang Wang, Tian Qin, Ze-Kai Yu, Dongrun Xu, Weiye Qu, Yiwei He, Yaxin Chen, Zhen Ma*, Xi Liu*, Xue-Qing Gong* and Xingfu Tang*

A Single-atom potential confinement strategy for stabilizing rhodium nanocatalysts in methane oxidation

Nature Communications 17, 4459 (2026)

5.     Ze-Kai Yu, Zhi-Qiang Wang*, Xue-Qing Gong*

f-d-σ* Orbital Relay Enables Homolytic H₂ Dissociation and CeO_2-x Oxidation

The Journal of Physical Chemistry Letters 17, 7409-7414 (2026)

6.     Zheng-Wei Wei, Qing-Yun Cai, Li-Miao Yang, Yu-Xuan Huo, Ze-Long Li, Xue-Qing Gong*, Zhi-Min Chen*

Chiral Lewis Base/Lewis Acid/Brønsted Acid Cooperative Catalysis Enabled Regio- and Enantioselective Electrophilic Sulfenylation/Semipinacol Rearrangement of Allenols

Chemical Science 17, 2802-2810 (2026)

7.     Jiao Dong, Zixiang Su, Yanyan Jia, Runjia Xing, Sixuan Shen, Daqin Guan, Sheng Dai, Jinling Wang, Manqing Chai, Zhenshan Hou, Zhi-Qiang Wang*, Hehe Wei*, P. Hu, Xue-Qing Gong*

Pd-N-C Shelled Pd Nanoparticle Catalysts for High-Performance Hydrogen Peroxide Electrosynthesis

Chemical Science 17, 10213-10222 (2026)

8.     Wenpu Fan, Qi Zhang, Xue-Qing Gong*, Yang Lou*, Dong Wang*

Dual-Stabilization Strategy for Inhibiting Metal Nanoparticle Sintering over Ceria Surfaces

Angewandte Chemie International Edition 65, e18312 (2026)

9.     Ze-Kai Yu, Mingxiang Jiang, Sheng Dai, Wangcheng Zhan,* Zhi-Qiang Wang,* and Xue-Qing Gong*

Valence Restrictive Metal-Support Interaction for Boosting Catalytic Activity of Rh/CeO₂ in CO₂ Hydrogenation

Nature Communications 16, 9072 (2025)

10.  Mingxin Jiang, Zhi-Qiang Wang, Zhuo Li, Zhisong Liu, Yiwei Yin, Feixiang Tian, Anyu Li, Haomiao Xu, Xue-Qing Gong*, and Yulian He*

Ambient-Pressure C-C Coupling of CO₂ hydrogenation by NiFe/TiO₂ Bimetallic Catalyst

Journal of the American Chemical Society 147, 33495-33506 (2025)

11.  Xian-Yang Zhang and Xue-Qing Gong*

Comprehensive and Explainable Fragmentation: A Machine Learning Approach for Fast and Accurate Mass Spectrum Prediction

The Journal of Physical Chemistry A 129, 3552-3559 (2025)

12.  Zi-Yi Guo, Cui-Rong Chen, Kai C Szeto, Mostafa Taoufik, Zhi-Qiang Wang*, and Xue-Qing Gong*

Oxygen and Electron Storage Effects in W-Modified Ceria Catalysts for Ammonia Conversion

Small 20, 2406818 (2024)

13.  Dong-Zhi Li and Xue-Qing Gong*

Challenges with Literature-Derived Data in Machine Learning for Yield Prediction: A Case Study on Pd-Catalyzed Carbonylation Reactions

The Journal of Physical Chemistry A 128, 10423-10430 (2024)

14.  Longtao Zhang, Mingliang Zhang, Yu Zhang, Wei Zuo, Tong Chen, Yilin Fang, Jiaxiang Hong, Hehe Wei*, and Xue-Qing Gong*

Construction of Ultrafine PtIr Clusters Supported on Co₃O₄ Nanoflowers for Enhanced Overall Water Splitting

Chemistry-A European Journal 30, e202400329 (2024)

15.  Xian-Yang Zhang, Zhi-Qiang Wang,* and Xue-Qing Gong*

Theoretical Insights into the Generation and Reactivity of Hydride on ZnO(10-10) Surface

Chemical Science 15, 13717-13726 (2024)

16.  Longxia Wu, Zongfang Wu, Fei Li*, Zhengming Wang, Zhen Zhang, Xue-Qing Gong*, and Weixin Huang*

Surface Reconstruction-Induced Photocatalytic Methanol Reduction Reaction on a Rutile TiO₂(001) Surface

     The Journal of Physical Chemistry Letters 15, 8481-8486 (2024)

Befor SJTU

1.     Zeyu Zhou, Lu Chen, Luyao Wang, Yun Liu, Peihong Cheng, Hongru Peng, Jun Cai, Qin Zhou, Yifan Wang, Nan Yang, Beibei Wang^*, Xue-Qing Gong^*, Fan Yang^*, and Zhi Liu^*

Selective Hydrogenation of Propyne to Propene Promoted by Synergistic Effect of Surface Oxygen Vacancies and Hydride Species on Ceria

ACS Catalysis 13, 9588-9596 (2023)

2.     Hui Zhou, Dong Wang and Xue-Qing Gong^*

Enhanced Stability of Hydride in Ceria/Copper Composite Catalysts

The Journal of Physical Chemistry C 127, 11040-11045 (2023)

3.     Bin Shao, Zhi-Qiang Wang, Xue-Qing Gong^*, Honglai Liu, Feng Qian, P. Hu & Jun Hu^*

Synergistic promotions between CO₂ capture and in-siu conversion on Ni-CaO composite catalyst

Nature Communications 14, 996 (2023)

4.     Tao Tong, Mark Douthwaite^*, Lu Chen, Rebecca Engel, Matthew B. Conway, Wanjun Guo, Xin-Ping Wu, Xue-Qing Gong^*, Yanqin Wang^*, David J. Morgan, Thomas Davies, Christopher J. Kiely, Liwei Chen, Xi Liu^*, and Graham J. Hutchings^*

Uncovering Structure-Activity Relationships in Pt/CeO₂ Catalysts for Hydrogen-Borrowing Amination

ACS Catalysis 13, 1207-1220 (2023)

5.     Jinhong Jia, Jingjiang Liu, Zhi-Qiang Wang, Tao Liu, Peiyao Yan, Xue-Qing Gong,^* Chengxi Zhao, Linjiang Chen, Congcong Miao, Wei Zhao, Shanshan Cai, Xi-Cun Wang, Andrew I. Cooper,^* Xiaofeng Wu,^* Tom Hasell,^* Zheng-Jun Quan^*

Photoinduced inverse vulcanization

Nature Chemistry 14, 1249-1257 (2022)

6.     Cong Fu, Fei Li, Jianlong Yang, Jijia Xie, Yunshang Zhang, Xiao Sun, Xusheng Zheng, Yuanxu Liu, Junfa Zhu, Junwang Tang^*, Xue-Qing Gong^*, and Weixin Huang^*

Spontaneous Bulk-Surface Charge Separation of TiO₂-{001} Nanocrystals Leads to High Activity in Photocatalytic Methane Combustion

ACS Catalysis 12, 6457-6463 (2022)

7.     Shuang Xiang, Lin Dong, Zhi-Qiang Wang, Xue Han, Luke Daemen, Jiong Li, Yongqiang Cheng, Yong Guo, Xiaohui Liu, Yongfeng Hu, Anibal Ramirez-Cuesta, Sihai Yang^*, Xue-Qing Gong^*, and Yanqin Wang^*

A Unique Co@CoO Catalyst for Hydrogenolysis of Biomass-derived 5-Hydroxymethylfurfural to 2,5-Dimethylfuran

Nature Communications 13, 3657 (2022)

8.     Hui Zhou, Xin-Ping Wu^* and Xue-Qing Gong^*

Structural Shrinking and Rotation Decrease Quasi Surface Tension for Polar CeO₂(100)

Advanced Theory and Simulations 5, 2200081 (2022)

9.     Zhi-Qiang Wang, De-Ren Chu, Hui Zhou, Xin-Ping Wu^*, and Xue-Qing Gong^*

Role of Low-Coordinated Ce in Hydride Formation and Selective Hydrogenation Reactions on CeO₂ Surfaces

ACS Catalysis 12, 624-632 (2022)

10.  Cong Fu, Fei Li, Jiachen Zhang, Dan Li, Kun Qian, Yong Liu, Junwang Tang, Fengtao Fan, Qun Zhang^*, Xue-Qing Gong^*, and Weixin Huang^*

Site Sensitivity of Interfacial Charge Transfer and Photocatalytic Efficiency in Photocatalysis: Methanol Oxidation on Anatase TiO₂ Nanocrystals

Angewandte Chemie International Edition 60, 6160-6169 (2021)

11.  Shaopeng Li, Minghua Dong, Junjuan Yang, Xiaomeng Cheng, Xaojun Shen, Shulin Liu, Zhi-Qiang Wang^*, Xue-Qing Gong^*, Huizhen Liu^* and Buxing Han^*

Selective hydrogenation of 5-(hydroxymethyl) furfural to 5-methylfurfural over single atomic metals anchored on Nb₂O₅

Nature Communications 12, 584 (2021)

12.  Yuheng Zhou, Yihan Zhu, Zhi-Qiang Wang, Shihui Zou^*, Guicen Ma, Ming Xia, Xueqian Kong, Liping Xiao, Xue-Qing Gong^*, Jie Fan^*

Catalytic Activity Control via Crossover between Two Different Microstructures

Journal of the American Chemical Society 139, 13740-13748 (2017)

13.  Yuhong Li, Xin-Ping Wu, Ningxin Jiang, Ming Lin, Li Shen, Haicheng Sun, Yongzheng Wang, Meng Wang, Xiaokang Ke, Zhiwu Yu, Fei Gao, Lin Dong, Xuefeng Guo, Wenhua Hou, Weiping Ding, Xue-Qing Gong^*, Clare P. Grey and Luming Peng^*

Distinguishing Faceted Oxide Nanocrystals with 17O Solid-State NMR Spectroscopy

Nature Communications 8, 581 (2017)

14.  Xin-Ping Wu, and Xue-Qing Gong^*

Clustering of Oxygen Vacancies at CeO₂(111): The Critical Role of Hydroxyls

Physical Review Letters 116, 086102 (2016)

15.  Xue Lu Wang, Wenqing Liu, Yan-Yan Yu, Yanhong Song, Wen Qi Fang, Xue-Qing Gong,^* Yefeng Yao,^* Hua Gui Yang^*

Operando NMR Spectroscopic Analysis of Proton Transfer in Solid-Liquid Phases

Nature Communications 7, 11918 (2016)

16.  Xin-Ping Wu, and Xue-Qing Gong^*

Unique Electronic and Structural Effects in Vanadia/Ceria-Catalyzed Reactions

Journal of the American Chemical Society 137, 13228-13231 (2015)

17.  Feng Xiong, Yan-Yan Yu, Guanghui Sun, Liangbing Ding, Yuekang Jin, Xue-Qing Gong,^* and Weixin Huang^*

Methanol conversion into Dimethyl Ether on the Anatase TiO₂(001) Surface

Angewandte Chemie International Edition 55, 623-628 (2016)

18.  Yan-Yan Yu, Xue-Qing Gong^*

CO oxidation at rutile TiO₂(110): Role of O vacancies and Ti interstitials

ACS Catalysis 5, 2042-2050 (2015)

19.  Meng Wang, Xin-Ping Wu, Sujuan Zheng, Li Zhao, Lei Li, Li Shen, Yuxian Gao, Nianhua Xue, Xuefeng Guo, Weixin Huang, Zhehong Gan, Frédéric Blanc, Zhiwu Yu, Xiaokang Ke, Weiping Ding, Xue-Qing Gong^*, Clare P. Grey* and Luming Peng^*

Identification of different oxygen species in oxide nanostructures with ¹⁷O solid-state NMR spectroscopy

Science Advances 1, e1400133 (2015)

20.  Shuang Yang, Bing Xing Yang, Long Wu, Yu Hang Li, Porun Liu, Huijun Zhao, Yan Yan Yu, Xue Qing Gong^*, Hua Gui Yang^*

Titania single crystals with a curved surface

Nature Communications 5, 5355 (2014)

21.  Qi-Neng Xia, Qian Cuan, Xiao-Hui Liu, Xue-Qing Gong^*, Guan-Zhong Lu and Yan-Qing Wang^*

Pd/NbOPO₄ Multifunctional Catalyst for the Direct Production of Liquid Alkanes from Aldol Adducts of Furans

Angewandte Chemie International Edition 53, 9755-9760 (2014)

22.  Qian Cuan, Junguang Tao, Xue-Qing Gong* and Matthias Batzill*

Adsorbate induced restructuring of TiO₂(011)-2×1 leads to one-dimensional nanocluster formation

Physical Review Letters 108, 106105 (2012)

23.  Karaked Tedsree, Chun Wong Aaron Chan, Simon Jones, Qian Cuan, Wei-Kun Li, Xue-Qing Gong, Shik Chi Edman Tsang^*

C-13 NMR Guides Rational Design of Nanocatalysts via Chemisorption Evaluation in Liquid Phase

Science 332, 224-228 (2011)

24.  Shao-Chun Li^*, Li-Na Chu, Xue-Qing Gong and Ulrike Diebold^*

Hydrogen Bonding Controls the Dynamics of Catechol Adsorbed on a TiO₂(110) Surface

Science 328, 882-884 (2010)

25.  Tim Luttrell, Wei-Kun Li, Xue-Qing Gong*, Matthias Batzill*

New directions for atomic steps: Step alignment by grazing incident ion beams on TiO₂(110)

Physical Review Letters 102, 166103 (2009)

26.  Xue-Qing Gong*, Annabella Selloni, Olga Dulub, Peter Jacobson and Ulrike Diebold*

Small Au and Pt Clusters at the Anatase TiO₂(101) Surface: Behavior at Terraces, Steps, and Surface Oxygen Vacancies

Journal of the American Chemical Society 130, 370-381 (2008)

27.  Xue-Qing Gong, Annabella Selloni*, Matthias Batzill and Ulrike Diebold*

Steps on anatase TiO₂(101)

Nature Materials 5, 665 (2006)

28.  Xue-Qing Gong, R. Raval and P. Hu*

General insight into CO oxidation: A density functional theory study of the reaction mechanism on platinum oxides

Physical Review Letters 93, 106104 (2004)

29.  Xue-Qing Gong, Zhi-Pan Liu, Rasmita Raval and P. Hu*

A systemic study of CO oxidation on metals and metal oxides: Density functional theory calculations

Journal of the American Chemical Society 126, 8 (2004)

中国化学会理论化学专委会委员

中国化学会表面物理化学专委会委员

氧化物表面科学国际研讨会（IWOX）国际委员

《燃料化学学报》编委会委员

中国稀土学会、中国稀土行业协会稀土科学技术奖，2025（一等奖，3/7）

上海市科学技术奖（自然科学奖），2022（二等奖，2/4），2023（二等奖，4/5）

教育部高等学校科学研究优秀成果奖（科学技术），2019（二等奖，5/7）

上海市青年五四奖章，2015

《物理化学I》2024-2025、2025-2026

招收博士、硕士研究生，接收本科生从事毕业论文和课题研究

招聘博士后、科研助理

欢迎多相催化理论及实验研究青年学者加入团队共同发展