成果/Result
- DFT studies of dry reforming of methane on Ni catalyst被引量：320收藏
- 作者：Zhu, Yi-An Chen, De Zhou, Xing-Gui Yuan, Wei-Kang
- 机构：Norwegian Univ Sci & Technol NTNU;E China Univ Sci & Technol
- 来源：CATALYSIS TODAY 2009
- 关键词：Density functional theory Dry reforming Nickel Carbon dioxide
- C-H bond activation in light alkanes: a theoretical perspective被引量：304收藏
- 作者：Wang, Yalan Hu, Ping Yang, Jia Zhu, Yi-An Chen, De
- 机构：Norwegian Univ Sci & Technol;East China Univ Sci & Technol
- 来源：CHEMICAL SOCIETY REVIEWS 2021
- 关键词：Metal nanoparticles - Methane - Chemical bonds - Ethane - Activation analysis - Catalysts - Chemical industry - Steam reforming - Computation theory - Feedstocks - Propane - Chemical activation - Hydrogen production
- Size Dependence of Pt Catalysts for Propane Dehydrogenation: from Atomically Dispersed to Nanoparticles被引量：277收藏
- 作者：Zhang, Wei Wang, Haizhi Jiang, Jiawei Sui, Zhijun Zhu, Yian Chen, De Zhou, Xinggui
- 机构：East China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：ACS CATALYSIS 2020
- 关键词：propane dehydrogenation size effects platinum catalyst atomically dispersed coking
- First-Principles Calculations of Propane Dehydrogenation over PtSn Catalysts被引量：264收藏
- 作者：Yang, Ming-Lei Zhu, Yi-An Zhou, Xing-Gui Sui, Zhi-Jun Chen, De
- 机构：E China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：ACS CATALYSIS 2012
- 关键词：PtSn propane dehydrogenation selectivity propylene
- Selective Hydrogenation of Acetylene over Pd-In/Al2O3 Catalyst: Promotional Effect of Indium and Composition-Dependent Performance被引量：248收藏
- 作者：Cao, Yueqiang Sui, Zhijun Zhu, Yian Zhou, Xinggui Chen, De
- 机构：East China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：ACS CATALYSIS 2017
- 关键词：acetylene hydrogenation Pd/Al2O3 hydride indium green oil
- Size-Dependent Reaction Mechanism and Kinetics for Propane Dehydrogenation over Pt Catalysts被引量：237收藏
- 作者：Zhu, Jun Yang, Ming-Lei Yu, Yingda Zhu, Yi-An Sui, Zhi-Jun Zhou, Xing-Gui Holmen, Anders Chen, De
- 机构：Norwegian Univ Sci & Technol;E China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：ACS CATALYSIS 2015
- 关键词：propane dehydrogenation size effects reaction mechanism kinetic isotope effect DFT simulation platinum catalyst
- Sub-5 nm Ultra-Fine FeP Nanodots as Efficient Co-Catalysts Modified Porous g-C3N4 for Precious-Metal-Free Photocatalytic Hydrogen Evolution under Visible Light被引量：230收藏
- 作者：Zeng, Deqian Zhou, Ting Ong, Wee Jun Wu, Mingda Duan, Xiaoguang Xu, Wanjie Chen, Yuanzhi Zhu, Yi-An Peng, Dong-Liang
- 机构：Guangxi Univ;Xiamen Univ;Xiamen Univ;Xiamen Univ Malaysia;Nanyang Technol Univ
- 来源：ACS APPLIED MATERIALS & INTERFACES 2019
- 关键词：g-C3N4 transition-metal phosphides co-catalysts precious-metal-free photocatalytic H-2 production
- Insights into nitrogen and boron-co-doped graphene toward high-performance peroxymonosulfate activation: Maneuverable N-B bonding configurations and oxidation pathways被引量：202收藏
- 作者：Chen, Xiao Duan, Xiaoguang Oh, Wen-Da Zhang, Peng-Hui Guan, Chao-Ting Zhu, Yi-An Lim, Teik-Thye
- 机构：Nanyang Technol Univ;Nanyang Technol Univ;Univ Adelaide;Univ Sains Malaysia;Nanyang Technol Univ
- 来源：APPLIED CATALYSIS B-ENVIRONMENTAL 2019
- 关键词：Nitrogen and boron-co-doped graphene Radical pathway Non-radical pathway Peroxymonosulfate Density functional theory
- Effects of Oxygen Mobility in La-Fe-Based Perovskites on the Catalytic Activity and Selectivity of Methane Oxidation被引量：197收藏
- 作者：Chang, Hui Bjorgum, Erlend Mihai, Oana Yang, Jie Lein, Hilde Lea Grande, Tor Raaen, Steinar Zhu, Yi-An Holmen, Anders Chen, De
- 机构：East China Univ Sci & Technol;Norwegian Univ Sci & Technol;Norwegian Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：ACS CATALYSIS 2020
- 关键词：perovskite surface composition methane partial oxidation methane total combustion chemical looping density functional theory
- DFT study of propane dehydrogenation on Pt catalyst: effects of step sites被引量：187收藏
- 作者：Yang, Ming-Lei Zhu, Yi-An Fan, Chen Sui, Zhi-Jun Chen, De Zhou, Xing-Gui
- 机构：E China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2011
- Magnetic nitrogen-doped nanocarbons for enhanced metal-free catalytic oxidation: Integrated experimental and theoretical investigations for mechanism and application被引量：182收藏
- 作者：Li, Huarui Tian, Jiayu Zhu, Zhigao Cui, Fuyi Zhu, Yi-An Duan, Xiaoguang Wang, Shaobin
- 机构：Harbin Inst Technol;Hebei Univ Technol;Chongqing Univ;ECUST;Curtin Univ
- 来源：CHEMICAL ENGINEERING JOURNAL 2018
- 关键词：Magnetic nanocarbon Peroxymonosulfate Singlet oxygen Density functional theory Wastewater remediation
- Density Functional Theory-Assisted Microkinetic Analysis of Methane Dry Reforming on Ni Catalyst被引量：174收藏
- 作者：Fan, Chen Zhu, Yi-An Yang, Ming-Lei Sui, Zhi-Jun Zhou, Xing-Gui Chen, De
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 2015
- 关键词：Dissociation - Carbon - Reaction intermediates - Statistical mechanics - Oxidation - Catalysts - Nickel - Rate constants - Activation energy - Methane
- Dry reforming of methane on Ni-Fe-MgO catalysts: Influence of Fe on carbon-resistant property and kinetics被引量：166收藏
- 作者：Zhang, Tingting Liu, Zhongxian Zhu, Yi-An Liu, Zhicheng Sui, Zhijun Zhu, Kake Zhou, Xinggui
- 机构：East China Univ Sci & Technol;Shanghai Res Inst Petrochem Technol
- 来源：APPLIED CATALYSIS B-ENVIRONMENTAL 2020
- 关键词：Dry reforming Synthesis gas Alloy Coke resistance Coke gasification
- The promoting role of Ag in Ni-CeO2 catalyzed CH4-CO2 dry reforming reaction被引量：157收藏
- 作者：Yu, Mingjue Zhu, Yi-An Lu, Yong Tong, Gangsheng Zhu, Kake Zhou, Xinggui
- 机构：E China Univ Sci & Technol;E China Normal Univ;Shanghai Jiao Tong Univ
- 来源：APPLIED CATALYSIS B-ENVIRONMENTAL 2015
- 关键词：Methane Carbon dioxide Dry reforming Solid solution Surface alloy
- Coke Formation on Pt-Sn/Al2O3 Catalyst for Propane Dehydrogenation被引量：150收藏
- 作者：Wang, Hai-Zhi Sun, Li-Li Sui, Zhi-Jun Zhu, Yi-An Ye, Guang-Hua Chen, De Zhou, Xing-Gui Yuan, Wei-Kang
- 机构：East China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 2018
- 关键词：Propane - Dehydrogenation - Catalyst deactivation - Metal analysis - Thermogravimetric analysis - High resolution transmission electron microscopy
- Coke Formation on Pt-Sn/Al2O3 Catalyst in Propane Dehydrogenation: Coke Characterization and Kinetic Study被引量：141收藏
- 作者：Li, Qing Sui, Zhijun Zhou, Xinggui Zhu, Yian Zhou, Jinghong Chen, De
- 机构：E China Univ Sci & Technol;Norwegian Univ Sci & Technol NTNU
- 来源：TOPICS IN CATALYSIS 2011
- 关键词：Coking mechanism Kinetics Propane dehydrogenation Pt-Sn/Al2O3 catalyst
- Interfacial-engineered cobalt@carbon hybrids for synergistically boosted evolution of sulfate radicals toward green oxidation被引量：135收藏
- 作者：Duan, Xiaoguang Kang, Jian Tian, Wenjie Zhang, Huayang Ho, Shih-Hsin Zhu, Yi-An Ao, Zhimin Sun, Hongqi Wang, Shaobin
- 机构：Univ Adelaide;Curtin Univ;Harbin Inst Technol;ECUST;Guangdong Univ Technol
- 来源：APPLIED CATALYSIS B-ENVIRONMENTAL 2019
- 关键词：Nanocomposites Peroxymonosulfate Sulfate radical Nitrogen doping Metal encapsulation
- Ammonia decomposition on Fe(110), Co(111) and Ni(111) surfaces: A density functional theory study被引量：133收藏
- 作者：Duan, Xuezhi Ji, Jian Qian, Gang Fan, Chen Zhu, Yian Zhou, Xinggui Chen, De Yuan, Weikang
- 机构：E China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL 2012
- 关键词：Density functional theory Ammonia decomposition Fe catalysts Co catalysts Ni catalysts
- BEEF-vdW+U method applied to perovskites: Thermodynamic, structural, electronic, and magnetic properties被引量：119收藏
- 作者：Li, Yang Zheng, Ya-Shan Zhu, Yi-An Sui, Zhi-Jun Zhou, Xing-Gui Chen, De Yuan, Wei-Kang
- 机构： UNILAB; Department of Chemical Engineering
- 来源：Journal of Physics Condensed Matter 2019
- 关键词：Transition metals - Gibbs free energy - Van der Waals forces - Chemical bonds - Magnetic moments - Magnetic properties - Perovskite - Free energy - Molecules
- New mechanism insights into methane steam reforming on Pt/Ni from DFT and experimental kinetic study被引量：116收藏
- 作者：Niu, Juntian Wang, Yalan Qi, Yanying Dam, Anh H. Wang, Hongmin Zhu, Yi-An Holmen, Anders Ran, Jingyu Chen, De
- 机构：Chongqing Univ;Norwegian Univ Sci & Technol;East China Univ Sci & Technol
- 来源：FUEL 2020
- 关键词：CH4/H2O reforming OH-assisted activation Kinetic study Ni@Pt
- Reaction mechanism of CO activation and methane formation on Co Fischer-Tropsch catalyst: A combined DFT, transient, and steady-state kinetic modeling被引量：114收藏
- 作者：Yang, Jia Qi, Yanying Zhu, Jun Zhu, Yi-An Chen, De Holmen, Anders
- 机构：Norwegian Univ Sci & Technol;E China Univ Sci & Technol
- 来源：JOURNAL OF CATALYSIS 2013
- 关键词：Fischer-Tropsch Methanation Transient kinetics Cobalt catalysts
- A single source method to generate Ru-Ni-MgO catalysts for methane dry reforming and the kinetic effect of Ru on carbon deposition and gasification被引量：98收藏
- 作者：Zhou, Haibin Zhang, Tingting Sui, Zhijun Zhu, Yi-An Han, Chen Zhu, Kake Zhou, Xinggui
- 机构：East China Univ Sci & Technol
- 来源：APPLIED CATALYSIS B-ENVIRONMENTAL 2018
- 关键词：Methane Carbon dioxide Dry reforming Ru Kinetics
- Origin of synergistic effect over Ni-based bimetallic surfaces: A density functional theory study被引量：89收藏
- 作者：Fan, Chen Zhu, Yi-An Xu, Yue Zhou, Yan Zhou, Xing-Gui Chen, De
- 机构：E China Univ Sci & Technol ECUST;Norwegian Univ Sci & Technol NTNU
- 来源：JOURNAL OF CHEMICAL PHYSICS 2012
- 关键词：Atoms - Binding energy - Catalyst activity - Palladium alloys - Density functional theory - Methane - Nickel alloys - Electronic structure - Transition metals - Binary alloys
- Computational Investigation of the Thermochemistry and Kinetics of Steam Methane Reforming Over a Multi-Faceted Nickel Catalyst被引量：89收藏
- 作者：Blaylock, D. Wayne Zhu, Yi-An Green, William H.
- 机构：MIT;E China Univ Sci & Technol
- 来源：TOPICS IN CATALYSIS 2011
- 关键词：Computational thermal chemistry Steam reforming of methane Nickel catalysts Computational heterogeneous catalysis
- High-Throughput Screening of Alloy Catalysts for Dry Methane Reforming被引量：84收藏
- 作者：Yu, Ya-Xin Yang, Jie Zhu, Ka-Ke Sui, Zhi-Jun Chen, De Zhu, Yi-An Zhou, Xing-Gui
- 机构：East China Univ Sci & Technol;Norwegian Univ Sci & Technol
- 来源：ACS CATALYSIS 2021
- 关键词：density functional theory rational catalyst design microkinetic analysis adsorbate-adsorbate interactions dry methane reforming machine learning
- Density functional study of the chemisorption of C1, C2 and C3 intermediates in propane dissociation on Pt(111)被引量：81收藏
- 作者：Yang, Ming-Lei Zhu, Yi-An Fan, Chen Sui, Zhi-Jun Chen, De Zhou, Xing-Gui
- 机构：E China Univ Sci & Technol;Norwegian Univ Sci & Technol NTNU
- 来源：JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL 2010
- 关键词：Propane Pt(111) Adsorption Propylene DFT
- Generating Silicon-Rich AFX Zeolite Using Rigid Diquaternary Alkylammonium Structure Directing Agent Towards Stable Selective Catalytic Reduction of NOx by NH3被引量：76收藏
- 作者：Shi, Zheru Sun, Han Wang, Lei Deng, Quanzheng Gong, Chen-Xin Han, Lu Li, Kaixiang Deng, Wei Zhu, Yi-An Li, Zhenguo Chen, Haijun Zhu, Kake
- 机构： UNILAB; Department of Electronics; School of Chemistry and Molecular Engineering; School of Chemical Science and Engineering; National Engineering Laboratory for Mobile Source Emission Control Technology
- 来源：SSRN 2023
- 关键词：Catalyst activity - Hydrothermal synthesis - Nitrogen oxides - Selective catalytic reduction - Silicon - Zeolites
- Synergy of nitrogen doping and structural defects on hierarchically porous carbons toward catalytic oxidation via a non-radical pathway被引量：76收藏
- 作者：Zhang, Wen Li, Yang Fan, Xiaobin Zhang, Fengbao Zhang, Guoliang Zhu, Yi-An Peng, Wenchao Wang, Shaobin Duan, Xiaoguang
- 机构：Tianjin Univ;Univ Adelaide;East China Univ Sci & Technol
- 来源：CARBON 2019
- 关键词：Catalyst activity - Activation energy - Biodegradation - Nitrogen - Porous materials - Density functional theory - Design for testability - Rate constants - Doping (additives)
- Insight into the support effect on the particle size effect of Pt/C catalysts in dehydrogenation被引量：76收藏
- 作者：Tuo, Yong-Xiao Shi, Liu-Jie Cheng, Hong-Ye Zhu, Yi-An Yang, Ming-Lei Xu, Jing Han, Yi-Fan Li, Ping Yuan, Wei-Kang
- 机构：East China Univ Sci & Technol
- 来源：JOURNAL OF CATALYSIS 2018
- 关键词：Support effect Particle size effect Carbon support Pt catalyst Catalytic dehydrogenation Molecular dynamics simulation Density functional theoretical calculation
- Tuning the composition of metastable COxNiyMg100-x-y(OH)(OCH3) nanoplates for optimizing robust methane dry reforming catalyst被引量：74收藏
- 作者：Fan, Xiaoli Liu, Zhiting Zhu, Yi-An Tong, Gangsheng Zhang, Jingdong Engelbrekt, Christian Ulstrup, Jens Zhu, Kake Zhou, Xinggui
- 机构：E China Univ Sci & Technol;Shanghai Jiao Tong Univ;Tech Univ Denmark
- 来源：JOURNAL OF CATALYSIS 2015
- 关键词：Methane Carbon dioxide Reforming Reaction kinetics Coke deposition Cobalt Nickel Solvothermal synthesis
