高瑞教授长期从事多相催化表面反应机理和材料性质方面的基础理论研究工作，采用高精度密度泛函理论与从头算分子动力学相结合的方法，以金属碳化物（α-MoC、γ-Fe5C2、MoxWyC）、磷化物（MoP、CoxNiyP）和氮化物(MoNx)等模型催化剂为研究体系，通过对表面物种吸脱附性能、基元反应能垒、以及表面电子性质的精准计算，揭示了活性催化剂微观尺度的结构特征，阐明了C-H键、O-H键、C-C键以及C=O键催化活化机理，为设计、开发高效制氢/加氢催化剂提供了数据支撑与理论指导。

申请人针对三类关键科学问题取得如下成果：

1）揭示了α-MoC载体表面负载金属活性位点结构，开发了高效产氢催化剂：采用DFT理论设计并系统对比研究不同表面模型的甲醇水液相重整反应机理，揭示了具有强相互作用的单原子Pt/α-MoC催化剂活性最优，其表面的甲醇水液相重整是一个双中心反应。在双中心的协同作用下，各基元步骤较低的能垒和速率的高度匹配是Pt/α-MoC催化剂表现出优异催化性能的根本原因。进一步指导实验调控实现了所有负载金属铂呈原子级分散，极大提高了贵金属铂的原子利用率，甲醇水液相重整制氢TOF达到了18046 molH2/(molPt*h)。进一步，通过对比模拟α-MoC表面负载单原子Ni催化剂不同活性位结构，实现了非贵金属镍原子级分散的高效甲醇水重整催化剂，其制氢活性达到传统2% Pt/Al2O3催化剂的6倍。

2）阐明了催化剂表面加氢反应的控制因素，提高了目标产物的选择性：以Pt/α-MoC为催化剂体系，通过计算其表面苯衍生物硝基苯到苯胺的反应机理，结果发现以水为H转移介质能够极大降低硝基苯中间物C6H5N*在Pt/α-MoC催化剂上的加氢能垒，同时还可以通过快速的水煤气变换反应来提高单原子Pt的抗CO毒化能力，该过程主要发生于Pt与α-MoC形成的界面处。受此结果启发，进一步将水作为反应介质进行研究，实现了在含有5000 ppm CO的粗氢反应气氛中，硝基苯在0.25% Pt/α-MoC催化剂上室温加氢速率显著提升，TOF高达3307 h-1，相较于环己烷溶剂提高了将近8倍。另外，通过模拟γ-Fe5C2表面氧化对合成气加氢制低碳烯烃反应能垒的影响，结果证明低覆盖度表面氧化有利于光催化条件下提高低碳烯烃选择性，首次打破了传统认识中的表面氧化会导致Fe基费托催化剂失活的定性理解。

3）设计模拟了电催化剂表面活性位结构，强化了电催化产氢性能：利用DFT理论计算设计不同比例金属钴镍磷化物（CoxNiyP）和金属钼钨碳化物（MoxWyC），以及N-P共掺杂的碳封装MoP等催化剂模型，通过研究其表面电子结构和HER/OER反应机理，结果表明1：1的NiCoP催化剂同时具有最优的HER和OER反应性能，N掺杂的碳封装Mo1.33W0.67C催化剂和N-P共掺杂的碳封装超细MoP集成电极具有最优的HER电催化性能，实现了金属磷/碳化物HER催化反应性能的可调变性。

        截至目前，高瑞教授共发表SCI论文67篇，他引4493次。以第一/通讯作者在Nature（1篇）、Nature Nanotechnol.（1篇）、J. Am. Chem. Soc.（2篇）、Angew. Chem. Int. Ed.（1篇）、Adv. Mater.（1篇）、Chem（1篇）、Adv. Funct. Mater.（3篇）、ACS Catal.（1篇）、Appl. Catal. B: Environ.（6篇）、Adv. Sci.（1篇）等重要SCI期刊发表论文39篇，其中影响因子大于10的论文有27篇；以重要参与作者Nature（1篇）、Science（1篇）、Nature Catal.（1篇）、J. Am. Chem. Soc.（1篇）、Angew. Chem. Int. Ed.（3篇）等高水平SCI期刊发表论文28篇；共11篇论文入选ESI高被引TOP 1%论文，1篇被遴选为封面（扉页）论文刊登，单篇最高他引787次。入选内蒙古大学高层次人才“骏马计划”B1岗，先后荣获了内蒙古自治区第九批“草原英才”工程人才、自治区2019和2021年度新世纪“321人才工程”第二层次，2021年度自治区杰出青年基金。

郝海刚，内蒙古大学化学化工学院副教授、硕士生导师，长期从事碳基能源转化相关基础研究和工业放大等方面的研究工作，包括煤热解、煤气化、煤液化、煤焦油加氢、重油加氢等方面的工艺开发和催化剂研发等。

近五年来，郝海刚副教授主持、参与国家自然科学基金项目和自治区科技项目10多项；在 Nature Catalysis, Angew. Chem. Int. Ed., Nano Energy 等国外顶级期刊杂志发表SCI论文30余篇，总影响因子>200，单篇最高影响因子41.813，申请专利10项，授权5项，获批软件著作权1项；在高等教育版社出版教材《现代煤化工技术》一部。

2021年，郝海刚荣获鄂尔多斯市高层次人才“鄂尔多斯英才”称号。2022年，郝海刚荣获内蒙古自治区高等教育教学成果奖二等奖（排名第一，1/5）1项，荣获内蒙古石油和化学工业协会科学技术进步奖一等奖(排名第一,1/8）1项和青年科技突出贡献奖1项。

2018年入职内蒙古大学后，作为项目负责人主持了内蒙古自治区科技成果转化专项项目《复配型水煤浆添加剂批量生产工艺研究》（96万元）、鄂尔多斯市科技重大专项《高效复配型水煤浆分散剂中试放大生产及工业应用示范研究》（270万元）等应用研究项目，带领学生从实验室基础研究出发，建设了内蒙古第一条高效复配型水煤浆分散剂中试生产线，累计生产中试产品1000多吨，产品经区内多个煤化工企业试用，证明产品性能优于市场主流产品，可以实现水煤浆提浓2个百分点以上，每年至少为企业创造经济效益2000万元以上。目前，项目团队正在积极推动建设万吨级生产线。

代表性研究论文：

#——示共同作者，*——表示通讯作者

1. Minghao Hu, Baocang Liu*, Hengyi Chen, Xuan Xu, Peng Jing, Xiaolei Guo, Rui Yang, Xiaoyang Wang, Rui Gao*, Jun Zhang*, Universal construction of sulfur doped molybdenum-based nanosheets for enhanced hydrogen evolution in a wide pH range. Appl. Catal. B: Environ. 2023, 322, 122131.
2. Minghao Hu, Hengyi Chen, Baocang Liu*, Xuan Xu, Bo Cao, Peng Jing, Jingjing Zhang, Rui Gao*, Jun Zhang*, Coupling ceria with dual-phased molybdenum carbides for efficient and stable hydrogen evolution electrocatalysis at large-current-density in freshwater and seawater. Appl. Catal. B: Environ. 2022, 317, 121774.
3. Zhe Yan, Xuzhuang Yang*, Guanjun Gao, Rui Gao*, Tianyu Zhang, Mengying Tian, Haiquan Su, Sijia Wang, J. Catal., 2022, 411, 31-40.

4. Bo Liu^#, Zhe Yan^#, Tong Xu*, Chunping, Rui Gao, Haigang Hao,* Jie Bai*, Co-construction of oxygen vacancies and heterojunctions on CeO₂ via one-step Fe doping for enhanced photocatalytic activity in Suzuki reaction. Chem. Eng. J. 2022, 442, 136226.

5. Huajian Xu, Huizhu Cai, Linxia Cui, Limei Yu*, Rui Gao*, Chuan Shi*, Molecular modulating of cobalt phthalocyanines on aminofunctionalized carbon nanotubes for enhanced electrocatalytic CO₂ conversion. Nano Res. 2022, 4578.

6. Longcheng Zhang^#, Jiaqian Wang^#, Pengyu Liu, Jie Liang, Yongsong Luo, Guanwei Cui, Bo Tang, Qian Liu, Xuedong Yan, Haigang Hao, Meiling Liu*, Rui Gao*, Xuping Sun*, Ni(OH)₂ nanoparticles encapsulated in conductive nanowire array for high-performance alkaline seawater oxidation. Nano Res. 2022, 4391.

7. Huizhu Cai, Guanghui Zhang, Xiao Zhang, Bingbing Chen, Zheng Lu, Huajian Xu, Rui Gao*, Chuan Shi*, Engineering the Local Coordination Environment and Density of FeN₄ Sites by Mn Cooperation for Electrocatalytic Oxygen Reduction. Small 2022, 18, 2200911.

8. Zhe Yan, Linxia Cui, Ke Shi, Mingyuan Zhang, Zhe Pang, Jiuwen Guo, Rui Gao, Haigang Hao*, Theoretical study the influence of partial substitute noble metal Pd/Ag of PdAg-based catalyst by non-noble metal Ni/Cu for 1,3-Butadiene hydrogenation. Appl. Surf. Sci. 2022, 58, 152897.

9. Yan Cheng, Juhui Gong, Bo Cao, Xuan Xu, Peng Jing, Shien-PingFeng, Rui Cheng, Baocang Liu*, Rui Gao*, Jun Zhang*, Ultrafine VN nanodots induced generation of abundant cobalt single-atom active sites on nitrogen-doped carbon nanotube for efficient hydrogen evolution. Journal of Energy Chemistry 2022, 68, 646-657.

10. Jiaqian Wang, Jie Liang, Pengyu Liu, Zhe Yan,, Linxia Cui, Luchao Yue, Longcheng Zhang, Yuchun Ren, Tingshuai Li, Yonglan Luo, Qian Liu, Xian-En Zhao*, Na Li, Bo Tang, Yang Liu, Shuyan Gao, Abdullah M. Asiri, Haigang Hao, Rui Gao*, Xuping Sun*, Biomass Juncus derived carbon decorated with cobalt nanoparticles enables high-efficiency ammonia electrosynthesis by nitrite reduction. J. Mater. Chem. A, 2022, 10, 2842-2848.

11. Qi Wang, Juhui Gong, Heng Zhang, Qi-Yuan Fan*, Lei Xue, Jinfang Wu*, Jiaxin Li, Yan Wang, Ze Liu, Rui Gao*, Shanghong Zeng*, Co-promotion of Two-type Active Sites: PtCu Single-atom Alloy and Copper-ceria Interface for Preferential Oxidation of CO. Appl. Catal. B: Environ. 2022, 306, 121117.

12. Hengyi Chen, Minghao Hu, Peng Jing, Baocang Liu*, RuiGao*, JunZhang*, Constructing heterostructure of CeO₂/WS₂ to enhance catalytic activity and stability toward hydrogen generation. Journal of Power Sources 2022, 521, 230948.

13. Zichao Xi, Ke Shi, Xuan Xu, Peng Jing, Baocang Liu,* Rui Gao,* Jun Zhang*, Boosting Nitrogen Reduction Reaction via Electronic Coupling of Atomically Dispersed Bismuth with Titanium Nitride Nanorods. Adv. Sci. 2022, 9, 2104245.

14. Luyao Zhang, Minghao Hu, Huan Li, Bo Cao, Peng Jing, Baocang Liu*, Rui Gao*, Jun Zhang*, Bin Liu*, Boosting Hydrogen Evolution Reaction via Electronic Coupling of Cerium Phosphate with Molybdenum Phosphide Nanobelts. Small 2021, 2102413.

15. Baocang Liu, Yan Cheng, Bo Cao, Minghao Hu, Peng Jing, Rui Gao*, Yaping Du*, Jun Zhang*, Jinghai Liu, Hybrid heterojunction of molybdenum disulfide/single cobalt atoms anchored nitrogen, sulfur-doped carbon nanotube/cobalt disulfide with multiple active sites for highly efficient hydrogen evolution. Appl. Catal. B: Environ. 2021, 298, 120630.

16. Lili Huo, Xi Han, Luyao Zhang, Liu Baocang*, Rui Gao*, Chun-Jiang Jia*, Jun Zhang*, Spatial confinement and electron transfer moderating Mo–N bond strength for superior ammonia decomposition catalysis. Appl. Catal. B: Environ. 2021, 294, 120254.

17. Yan Cheng^#, Juhui Gong^#, Bo Cao, Xuan Xu, Peng Jing, Baocang Liu,* Rui Gao*, Jun Zhang*, An Ingenious Strategy to Integrate Multiple Electrocatalytically Active Components within a Well-Aligned Nitrogen-Doped Carbon Nanotube Array Electrode for Electrocatalysis. ACS Catal. 2021, 11, 3958−3974.

18. Lili Lin^#, Qiaolin Yu^#, Mi Peng^#, Aowen Li, Siyu Yao, Shuheng Tian, Xi Liu, Ang Li, Zheng Jiang, Rui Gao*, Xiaodong Han, Yong-wang Li, Xiao-dong Wen, Wu Zhou*, and Ding Ma*, Atomically dispersed Ni/α-MoC catalyst for hydrogen production from methanol/water. J. Am. Chem. Soc. 2021, 143, 309-317.

19. Shufang Ji^#, Bing Jiang^#, Haigang Hao^#, Yuanjun Chen^#, Juncai Dong , Yu Mao, Zedong Zhang, Rui Gao, Wenxing Chen, Ruofei Zhang, Qian Liang, Haijing Li, Shuhu Liu  , Yu Wang , Qinghua Zhang, Lin Gu, Demin Duan, Minmin Liang* , Dingsheng Wang *, Xiyun Yan*, Yadong Li*, Matching the kinetics of natural enzymes with a single-atom iron nanozyme. Nature Catal. 2021, 4, 407-417.

20. Bo Liu^#, Zhe Yan^#, Tong Xu, Junzhong Wang, Chunping Li, Rui Gao*, Jie Bai*, Promoting electron transfer of surface oxygen vacancies in Pd/CeO₂-RE via doping engineering for enhancing catalytic activity in Suzuki coupling reaction. J. Catal. 2021, 399, 15–23.

21. Huan Li, Minghao Hu, Bo Cao, Peng Jing, Baocang Liu*, Rui Gao*, Jun Zhang*, Xiaomeng Shi, Yaping Du*, Multi-Elemental Electronic Coupling for Enhanced Hydrogen Generation. Small 2021, 2006617.

22. Punian Yin^#, Huizhu Cai^#, Xiao Zhang, Bingbing Chen, Yang Liu, Rui Gao*, Chuan Shi*, α-MoC_1-x nanorods as an efficient hydrogen evolution reaction electrocatalyst. New J. Chem. 2021, 45, 10396-10401.

23. Bo Cao, Minghao Hu, Yan Cheng, Peng Jing, Baocang Liu*, Bo Zhou, Xi Wang, Rui Gao*, Xiaolei Sun, Yaping Du*, Jun Zhang*, Tailoring the d-band center of N-doped carbon nanotube arrays with Co₄N nanoparticles and single-atom Co for a superior hydrogen evolution reaction. NPG Asia Mater. 2021, 13, 1.

24. Xiao Zhang^#, Mengtao Zhang^#, Yuchen Deng^#, Mingquan Xu^#, Luca Artiglia, Wen Wen, Rui Gao, Bingbing Chen, Siyu Yao, Xiaochen Zhang, Mi Peng, Jie Yan, Aowen Li, Zheng Jiang, Xingyu Gao, Sufeng Cao, Ce Yang, A. Jeremy Kropf, Jinan Shi, Jinglin Xie, Mingshu Bi, Jeroen A. van Bokhoven, Yong-Wang Li, Xiaodong Wen, Maria Flytzani-Stephanopoulos, Chuan Shi*, Wu Zhou*, Ding Ma*, A stable low-temperature H₂-production catalyst by crowding Pt on α-MoC. Nature 2021, 589, 396-401.

25. Juhui Gong, Ruiqin Sun, Linxia Cui, Cheng Cao, Ke Shi, Mingyuan Zhang, Rui Gao, Haigang Hao*, The Tune Effect of Surface Pt/Mo Ratio on the Stability and Morphology of α-MoC surfaces. Surfaces and Interfaces 2021, 22, 100831.

26. Yuanjun Chen^#, Rui Gao^#, Shufang Ji, Haijing Li, Kun Tang, Peng Jiang, Haibo Hu, Zedong Zhang, Haigang Hao, Qingyun Qu, Xiao Liang, Wenxing Chen, Juncai Dong, Dingsheng Wang*, and Yadong Li, Atomic-Level Modulation of Electronic Density at Cobalt Single-Atom Sites Derived from Metal–Organic Frameworks: Enhanced Oxygen Reduction Performance. Angew. Chem. Int. Ed. 2020, 59, 2-12.

27. Juhui Gong, Cheng Cao, Ruiqin Sun, Linxia Cui, Rui Gao, Haigang Hao*, A DFT Insight into the Tuning Effect of Potassium Promoter on the Formation of Carbon Atoms via Carburization Gases Dissociation on Iron-Based Catalysts. Catalysts 2020, 10, 527.

28. Mao Sun, Rui-Ting Gao, Xianhu Liu, Rui Gao*, Lei Wang*, Manganese-based oxygen evolution catalysts boosting stable solar-driven water splitting: MnSe as an intermetallic phase. J. Mater. Chem. A, 2020, 8, 25298-25305.

29. Huan Li^#, Minghao Hu^#, Luyao Zhang, Lili Huo, Peng Jing, Liu Baocang*, Rui Gao*, Jun Zhang* and Liu Bin*, Hybridization of Bimetallic Molybdenum-Tungsten Carbide with Nitrogen-Doped Carbon: A Rational Design of Super Active Porous Composite Nanowires with Tailored Electronic Structure for Boosting Hydrogen Evolution Catalysis. Adv. Funct. Mater. 2020, 200319.

30. Baocang Liu, Bo Cao, Yan Cheng, Peng Jing*, Jian Zhao, Rui Gao*, Anthony. O’Mullane, Huaiyong Zhu, Kaiqiang Liu, Xiaolei Sun, Yaping Du*, and Jun Zhang*, Ultrafine CoP/Co₂P Nanorods Encapsulated in Janus/Twins Type Honeycomb 3D Porous Nitrogen Doped Carbon Nanosheets for Efficient Hydrogen Evolution. iScience 2020, 23, 101264.

31. Lingyuan Hu, Rui Gao, Anqi Zhang, Ru Yang, Xiaogang Zang, Shiyu Wang, Shuyun Yao, Zhiyu Yang*, Haigang Hao*, Yi-Ming Yan*, Cu²⁺ intercalation activates bulk redox reactions of MnO₂ for enhancing capacitive performance. Nano Energy 2020, 74, 104891.

32. Xin Zhang, Rongbo Zhao, Na Zhang, Yiguo Su, Zhiliang Liu, Rui Gao*, Chun Fang Du*, Insight to unprecedented catalytic activity of double-nitrogen defective metal-free catalyst: Key role of coal gangue. Appl. Catal. B: Environ. 2020, 263, 118316.

33.  Lili Lin^#, Siyu Yao^#, Rui Gao^#, Xuan Liang, Qiaolin Yu, Yuchen Deng, Jinjia Liu, Mi Peng, Zheng Jiang, Siwei Li, Yongwang Li, Xiaodong Wen*, Wu Zhou*, Ding Ma*, A highly CO-resistant Pt catalyst for chemoselective hydrogenation. Nature nano. 2019, 14, 354-361. (IF = 37.490)

34.  Bo Cao, Yan Cheng, Minghao Hu, Peng Jing, Zhixue Ma, Baocang Liu*, Rui Gao*, Jun Zhang*, Effcient and Durable 3D Self-Supported Nitrogen-Doped Carbon-Coupled Nickel/Cobalt Phosphide Electrodes: Stoichiometric Ratio Regulated Phase- and MorphologyDependent Overall Water Splitting Performance. Adv. Funct. Mater. 2019, 1906316. (IF = 13.325)

35.  Liu Baocang, Li Huan, Cao Bo, Jiang Jianing, Rui Gao* and Jun Zhang*, Few Layered N-doped Carbon Encapsulated Ultrafine MoP Nanocrystals/MoP Clusters Hybrids on Carbon Cloth: A Ultra-high Active and Durable 3D Self-supported Integrated Electrode for Hydrogen Evolution Reaction in a Wide pH Range. Adv. Funct. Mater. 2018, 1801527. (IF = 13.325)

36.  Guangran Xu, Rui Si, Jiayin Liu, Luyao Zhang, Xia Gong, Rui Gao*, Baocang Liu* and Jun Zhang*, Directed Self-Assembly Pathways of Three-dimensional Pt/Pd Nanocrystal Superlattices Electrocatalysts for Enhanced Methanol Oxidation Reaction. J. Mater. Chem. A 2018, 6, 12759-12767. (IF = 9.931)

37.  Yuchen Deng^#, Rui Gao^#, Lili Lin^#, Tong Liu, Xiao-Dong Wen, Shuai Wang*, Ding Ma*, Solvent Tunes the Selectivity of Hydrogenation Reaction over α‑MoC Catalyst. J. Am. Chem. Soc. 2018, 140, 14481-14489. (IF = 14.357)

38.  Wa Gao^#, Rui Gao^#, Yufei Zhao^#, Mi Peng, Chuqiao Song, Mengzhu Li, Siwei Li, Jinjia Liu, Weizhen Li, Yuchen Deng, Mengtao Zhang, Jinglin Xie, Gang Hu, Zhaosheng Zhang, Run Long, Xiao-Dong Wen*, Ding Ma*, Photo-Driven Syngas Conversion to Lower Olefins over Oxygen-Decorated Fe₅C₂ Catalyst. Chem 2018, 4, 1-12. (IF = 14.104)

39.  Lili Lin^#, Wu Zhou^#, Rui Gao^#, Siyu Yao, Xiao Zhang, Wenqian Xu, Shijian Zheng, Zheng Jiang, Yong Wang Li, Chuan Shi, Xiao-Dong Wen, Ding Ma, Low temperature hydrogen production from water and methanol using Pt/α-MoC catalysts. Nature 2017, 544, 80-83. (IF = 40.137)

40.  Guangbo Chen^#, Rui Gao^#, Yufei Zhao^#, Zhenhua Li, Geoffrey I.N. Waterhouse, Run Shi, Jiaqing Zhao, Mengtao Zhang, Lu Shang, Guiyang Sheng, Xiangping Zhang, Xiaodong Wen, Li-Zhu Wu, Chen-Ho Tung, Tierui Zhang, Alumina-Supported CoFe Alloy Catalysts Derived from Layered-Double-Hydroxide Nanosheets for Efficient Photothermal CO₂ Hydrogenation to Hydrocarbons. Adv. Mater. 2018, 30, 1704663. (IF = 19.791)

41.  Haigang Hao^#, Pengfei Lian^#, Juhui Gong, Rui Gao*, Theoretical Study on the Hydrogenation Mechanisms of Model Compounds of Heavy Oil in a Plasma-Driven Catalytic System. Catalysts 2018, 8, 381. (IF = 3.465)

42.  Haigang Hao^#, Tong Chang^#, Linxia Cui, Ruiqing Sun, Rui Gao*, Theoretical Study on the Mechanism of Hydrogen Donation and Transfer for Hydrogen-Donor Solvents during Direct Coal Liquefaction. Catalysts 2018, 8, 648. (IF = 3.465)

43.  Rui Gao^#, xingchen Liu^#, Zhi Cao^#, xing-Wu Liu, Kuan Lu, Ding Ma, Yong Yang, Yong-Wang Li, Roald Hoffmann, Xiao-Dong Wen, Carbon Permeation: The Prerequisite Elementary Step in lron-Catalyzed Fischer-Tropsch Synthesis. Catalysis Letters 2019, 149, 645-664. (IF = 2.915)

44.  Rui Gao, Dong-Bo Cao, Yong Yang, Yong-Wang Li, Jianguo Wang, Haijun Jiao, “Adsorption and energetics of H₂O molecules and O atoms on the χ-Fe₅C₂(111), (-411) and (001) surfaces from DFT” Appl. Catal. A: Gen. 2014, 475, 186-194. (IF = 4.339)

45.  Rui Gao, Dong-Bo Cao, Shaoli Liu, Yong Yang, Yong-Wang Li, Jianguo Wang, Haijun Jiao, “Density functional theory study into H₂O dissociative adsorption on the Fe₅C₂(010) surface” Appl. Catal. A: Gen. 2013, 468, 370-384. (IF = 4.339)

46.  Liguang Xu*, Maozhong Sun, Ping Cheng, Rui Gao, Hui Wang, Wei Ma, Xinghua Shi*, Chuanlai Xu, Hua Kuang*, 2D Chiroptical Nanostructures for High-Performance Photooxidants. Adv. Funct. Mater. 2018, 28, 1707237. (IF = 13.325)

47.  Zhi Cao, Jeffrey Derrick, Jun Xu, Rui Gao, Ming Gong, Eva Nichols, Peter Smith, Xingwu Liu, Xiaodong Wen, Christophe Coperet, Christopher Chang, Chelating N-Heterocyclic Carbene Ligands Enable Tuning of Electrocatalytic CO₂ Reduction to Formate and Carbon Monoxide through Surface Organometallic Chemistry. Angew. Chem. Int. Ed. 2018, 57, 4981-4985. (IF = 11.994)

48.  Siyu Yao^#, Xiao Zhang^#, Wu Zhou^#, Rui Gao, Wenqian Xu, Yifan Ye, Lili Lin, Xiaodong Wen, Ping Liu, Ethan Crumlin, Jinghua Guo, Zhijun Zuo, Weizhen Li, Jinglin Xie, Christopher J. Kiely, Li Lu, Lin Gu, Chuan Shi, José A. Rodriguez, Ding Ma, Atomic-layered Au clusters on α-MoC for the low temperature water gas shift reaction. Science 2017, 357, 389-393. (IF = 37.205)

49.  Ce Yang^#, Bo Zhao^#, Rui Gao, Siyu Yao, Peng Zhai, Siwei Li, Jing Yu, Yanglong Hou, Ding Ma, Construction of Synergistic Fe₅C₂/Co Heterostructured Nanoparticles as an Enhanced Low Temperature Fischer-Tropsch Synthesis Catalyst. ACS Catal. 2017, 7, 5661-5667. (IF = 10.614)

50.  Chenyu Wang, Lihua Zhang, Hongzhou Yang, Jinfong Pan, Jingyue Liu, Charles Dotse, Yiliang Luan, Rui Gao, Cuikun Lin, Jun Zhang, James P. Kilcrease, Xiaodong Wen, Shouzhong Zou, Jiye Fang, High-Indexed Pt₃Ni Tetrahexahedral Nanoframes Evolved through Preferential CO Etching. Nano Letters 2017, 17, 2204-2210. (IF = 12.712)

51.  Peng Zhai, Cong Xu, Rui Gao, Xi Liu, Mengzhu Li, Weizhen Li, Xinpu Fu, Chunjiang Jia, Jinglin Xie, Ming Zhao, Xiaoping Wang, Yong-Wang Li, Qianwen Zhang, Xiao-Dong Wen, Ding Ma, Highly Tunable Selectivity for Syngas-Derived Alkenes over Zinc and Sodium-Modulated Fe₅C₂ Catalyst. Angew. Chem. Int. Ed. 2016, 55, 1-7. (IF = 11.994)

52.  Yufei Zhao, Bo Zhao, Jinjia Liu, Guangbo Chen, Rui Gao, Siyu Yao, Mengzhu Li, Qinghua Zhang, Lin Gu, Jinglin Xie, Xiaodong Wen, Li-Zhu Wu, Chen-Ho Tung, Ding Ma, Tierui Zhang, Oxide-Modified Nickel Photocatalyst for the Production of Hydrocarbons in Visible Light. Angew. Chem. Int. Ed. 2016, 55, 4215-4219. (IF = 11.994)

53.  Qing Li, Xiaodong Wen, Gang Wu, Hoon T. Chung, Rui Gao, Piotr Zelenay, High‐Activity PtRuPd/C Catalyst for Direct Dimethyl Ether Fuel Cells. Angew. Chem. Int. Ed. 2015, 127, 7634-7638. (IF = 11.994)

54. Mi Peng, Chunyang Dong, Rui Gao, Dequan Xiao, Hongyang Liu*, Ding Ma*, Fully Exposed Cluster Catalyst (FECC): Toward Rich Surface Sites and Full Atom Utilization Efficiency. ACS Cent. Sci. XXXX, XXX, XXX−XXX, https://dx.doi.org/10.1021/acscentsci.0c01486

55. Dan Luo, Xingchen Liu*, Rui Gao, Amar Deep Pathak, Sharan Shetty, Alexander P. van Bavel, Yong Yang, Yong-Wang Li, Xiao-Dong Wen*, Theoretical Insights into the Structure and Activity of Cobalt Modulated by Surface and Subsurface Carbon in Operando Conditions. J. Phys. Chem. C 2020, 124, 18576-18586.

56.  Dan Luo, Pengju Ren*, Xingchen Liu*, Rui Gao, Yuwei Zhou, Wenping Guo, Yong Yang, Yong-Wang Li, Xiao-Dong Wen, Tailoring the Electronic Structure and Chemical Activity of Iron via Confining into Two Dimensional Materials. J. Phys. Chem. C, 2018, 122, 24037–24045. (IF = 4.484)

57.  Xing-Wu Liu^#, Zhi Cao^#, Shu Zhao^#, Rui Gao, u Meng, Jianxin Zhu, Cameron Rogers, Chun-Fang Huo, Yong Yang, Yong-Wang Li, Xiaodong Wen, Iron Carbides in Fischer-Tropsch Synthesis: Theoretical and Experimental Understanding in Epsilon-Iron Carbide Phase Assignment. J. Phys. Chem. C 2017, 121, 21390-21396. (IF = 4.484)

58.  Yan-Ni Li, Shengguang Wang, Tao Wang, Rui Gao, Chunyu Geng, Yong-Wang Li, Jianguo Wang, Haijun Jiao, Energies and spin states of FeS^0/-, FeS₂^0/-, Fe₂S₂^0/-, Fe₃S₄^0/-, and Fe₄S₄^0/- clusters, ChemPhysChem 2013, 14, 1182-1189. (IF = 3.075)