成果/Result
- Dual Pt Atoms Stabilized by an Optimized Coordination Environment for Propane Dehydrogenation被引量：63收藏
- 作者：Hu, Ping Chang, Qing-Yu Zhang, Wei Yang, Ming-Lei Lei, Ming Chen, De Zhou, Xing-Gui Sui, Zhi-Jun Zhu, Yi-An
- 机构： UNILAB; Department of Chemical Engineering
- 来源：SSRN 2023
- 关键词：Atoms - Catalysis - Catalysts - Coordination reactions - Dehydrogenation - Platinum - Potential energy - Propane - Quantum chemistry - Stability - Titanium - Transition metal oxides
- ABO3 perovskite catalyst screening for chemical looping methane partial oxidation from descriptor-based microkinetic analysis被引量：12收藏
- 作者：Niu, Zi-Hua Yang, Jie Zhou, Ze-Yi Lei, Ming Sui, Zhi-Jun Chen, De Zhou, Xing-Gui Zhu, Yi-An
- 机构：East China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：CHEMICAL ENGINEERING SCIENCE 2024
- 关键词：DFT Scaling relations Descriptor Volcano curve Oxygen vacancy formation energy
- Identifying the Active Phase on Atomically Dispersed Catalysts for Propane Dehydrogenation: Positively Charged vs Metallic Transition Metals被引量：11收藏
- 作者：Hu, Ping Lei, Ming Sui, Zhi-Jun Zhou, Xing-Gui Chen, De Zhu, Yi-An
- 机构：East China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：ACS CATALYSIS 2024
- 关键词：atomically dispersed catalysts positively charged metals metallic metals propane dehydrogenation DFT microkinetic analysis
- Decoding the Kinetic Complexity of Pt-Catalyzed n-Butane Dehydrogenation by Machine Learning and Microkinetic Analysis被引量：9收藏
- 作者：Huang, Yu-Ao Cheng, Gong Lei, Ming Yang, Ming-Lei Chen, De Zhou, Xing-Gui Zhu, Yi-An
- 机构：East China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：ACS CATALYSIS 2024
- 关键词：chemical informatics DFT complex reactionnetwork dehydrogenation mechanism platinum
- Interface-enhanced catalytic performance of TiO2-supported Cu and Au for dimethyl oxalate hydrogenation: A comparative microkinetic analysis被引量：6收藏
- 作者：Jing, Li-Jun Yan, Wei-Qi Xiao, Han-Jie Lei, Ming Cao, Yue-Qiang Sui, Zhi-Jun Zhou, Jing-Hong Zhou, Xing-Gui Chen, De Zhu, Yi-An
- 机构：East China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：CHEMICAL ENGINEERING SCIENCE 2023
- 关键词：Density functional theory Metal-oxide interface DMO hydrogenation Oxygen vacancies Microkinetic analysis
- On the catalytic behaviors of Cu/SiO2 and Cu/γ-Al2O3 for dimethyl oxalate hydrogenation from microkinetic analysis including a plug flow reactor model被引量：5收藏
- 作者：Xiao, Han-Jie Zheng, Hui-Han Lei, Ming Zhou, Jing-Hong Chen, De Zhou, Xing-Gui Zhu, Yi-An
- 机构：East China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：JOURNAL OF CATALYSIS 2024
- 关键词：Dimethyl oxalate hydrogenation Cu catalyst Cluster catalysis Metal-support interaction DFT
- Rational Design of Organic Structure-Directing Agents for AFX Zeolite Synthesis from Molecular Mechanics and Molecular Dynamics被引量：3收藏
- 作者：Gong, Chen-Xin Zhu, Ka-Ke Lei, Ming Zhou, Xing-Gui Chen, De Zhu, Yi-An
- 机构：East China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 2024
- 关键词：Alkylation - Molecular docking - Molecular dynamics - Molecular mass - Synthesis (chemical)
- Rational Design of Perovskite Anode Materials in Solid Oxide Electrolysis Cells: Machine Learning-Assisted Prediction of Thermal Expansion Coefficients被引量：1收藏
- 作者：Wang, Ke Lei, Ming Zhou, Xing-Gui Chen, De Zhu, Yi-An
- 机构：East China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 2025
- 关键词：Oxide semiconductors
- Universal Descriptors of Propane Dehydrogenation Activity at Atomically Dispersed Metal-X Sites (X = O, S, C, and N): Machine Learning-Powered Inverse Catalyst Design被引量：1收藏
- 作者：Hu, Xiang-Long Zhang, Rui Lei, Ming Zhou, Xing-Gui Chen, De Zhu, Yi-An
- 机构：East China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：ACS CATALYSIS 2025
- 关键词：atomically dispersed sites inverse design microkinetic analysis machine learning propanedehydrogenation scaling relations universal descriptors
- A microkinetic study of isobutene ammoxidation over α-Bi2Mo3O12: Active sites and C-N coupling mechanism被引量：0收藏
- 作者：Zheng, Hui-Han Fan, Xin-Ying Lei, Ming Zhou, Xing-Gui Chen, De Zhu, Yi-An
- 机构：East China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：JOURNAL OF CATALYSIS 2026
- 关键词：Isobutene ammoxidation Reaction mechanism Bismuth molybdate DFT Microkinetic analysis
- Effects of surface oxygen vacancy on the kinetics of LaFeO3-catalyzed selective ammonia oxidation被引量：0收藏
- 作者：Zhou, Ze-Yi Niu, Zi-Hua Chen, Meng-Qin Lei, Ming Zhou, Xing-Gui Chen, De Zhu, Yi-An
- 机构：East China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：CHEMICAL ENGINEERING SCIENCE 2026
- 关键词：Selective ammonia oxidation Surface oxygen vacancy effect Microkinetic modeling Degree of rate control
- On the importance of thermodynamic consistency to DFT-based microkinetic analysis of complex heterogeneous reactions with multiple pathways被引量：0收藏
- 作者：Zhang, Jing-Peng Zhou, Ning Lei, Ming Chen, De Zhou, Xing-Gui Zhu, Yi-An
- 机构：East China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：CHEMICAL ENGINEERING SCIENCE 2025
- 关键词：Thermodynamic consistency Thermodynamic constraints Complex reaction network Independent pathway
