金属/氧化物协同催化丙烷脱氢反应的机理研究及理性催化剂筛选

91645122
2016
B0301.化学理论与方法
朱贻安
重大研究计划
教授
华东理工大学
68万元
丙烷脱氢反应;理性催化剂筛选;密度泛函理论计算;微观动力学模拟;催化反应机理
2017-01-01到2019-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Effects of methylating agent and Bronsted acidity on methylation activity of olefins in CHA-structured zeolites: A periodic DFT study 期刊论文 Li Qing-Ming;Zhang Min;Wang Chuan-Ming;Zhu Yi-An;Zhou Xing-Gui;Xie Zai-Ku
2 Insight into the support effect on the particle size effect of Pt/C catalysts in dehydrogenation 期刊论文 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
3 The role of H2S addition on Pt/Al2O3 catalyzed propane dehydrogenation: a mechanistic study 期刊论文 Wang Hai Zhi;Zhang Wei;Jiang Jia Wei;Sui Zhi Jun;Zhu Yi An;Ye Guang Hua;Chen De;Zhou Xing Gui;Yuan Wei Kang
4 Thermal stability of nanoparticle supported on Al2O3 with different morphologies 期刊论文 Zhang Wei;Lei Jing;Sui Zhi Jun;Zhu Ka Ke;Zhu Yi An;Zhou Xing Gui
5 Towards rational catalyst design: boosting the rapid prediction of transition-metal activity by improved scaling relations 期刊论文 Wang Yalan;Xiao Ling;Qi Yanying;Mahmoodinia Mehdi;Feng Xiang;Yang Jia;Zhu Yi An;Chen De
6 Boosting Size-Selective Hydrogen Combustion in the Presence of Propene Using Controllable Metal Clusters Encapsulated in Zeolite 期刊论文 Shan Yuling;Sui Zhijun;Zhu Yian;Zhou Jinghong;Zhou Xinggui;Chen De
7 Decoding Atomic-Level Structures of the Interface between Pt Sub-nanocrystals and Nanostructured Carbon 期刊论文 Cheng Hongye;Kvande Ingvar;Zhu Yi-An;Hammer Nina;Ronning Magnus;Walmsley John C.;Li Ping;Qi Zhiwen;Zhou Xing-Gui;Chen De
8 Interfacial-engineered cobalt@carbon hybrids for synergistically boosted evolution of sulfate radicals toward green oxidation 期刊论文 Duan Xiaoguang;Kang Jian;Tian Wenjie;Zhang Huayang;Ho Shih Hsin;Zhu Yi An;Ao Zhimin;Sun Hongqi;Wang Shaobin
9 Tailoring Catalytic Properties of V2O3 to Propane Dehydrogenation through Single-Atom Doping: A DFT Study 期刊论文 Zhang Jun;Zhou Rui-Jia;Chang Qing-Yu;Sui Zhi-Jun;Zhou Xing-Gui;Chen De;Zhu Yi-An
10 Tuning Adsorption and Catalytic Properties of alpha-Cr2O3 and ZnO in Propane Dehydrogenation by Creating Oxygen Vacancy and Doping Single Pt Atom: A Comparative First-Principles Study 期刊论文 Chang Qing Yu;Yin Qiang;Ma Fang;Zhu Yi An;Sui Zhi Jun;Zhou Xing Gui;Chen De;Yuan Wei Kang
11 Size-Dependent Segregation Preference in Single-Atonn Alloys of Late Transition Metals: Effects of Magnetism, Electron Correlation, and Geometrical Strain 期刊论文 Yin Qang;Ma Fang;Zhou Yan;Sui Zhi Jun;Zhou Xing Gui;Chen De;Zhu Yi An
12 BEEF-vdW plus U method applied to perovskites: thermodynamic, structural, electronic, and magnetic properties 期刊论文 Li Yang;Zheng Ya Shan;Zhu Yi An;Sui Zhi Jun;Zhou Xing Gui;Chen De;Yuan Wei Kang
13 Structural stability of Lanthanum-based oxygen-deficient perovskites in redox catalysis: A density functional theory study 期刊论文 Li Qian;Deng Xun-Xiang;Zhu Yi-An;Li Yang;Sui Zhi-Jun;Chen De;Yuan Wei-Kang
14 Toward rational catalyst design for partial hydrogenation of dimethyl oxalate to methyl glycolate: a descriptor-based microkinetic analysis 期刊论文 Yan Wei Qi;Zhang Jun Bo;Xiao Ling;Zhu Yi An;Cao Yue Qiang;Zhou Jing Hong;Sui Zhi Jun;Li Wei;Zhou Xing Gui
15 Understanding effects of Ni particle size on steam methane reforming activity by combined experimental and theoretical analysis 期刊论文 Wang Ya-Lan;Wang Hong-Ming;Dam Anh Hoang;Xiao Ling;Qi Yan-Ying;Niu Jun-Tian;Yang Jia;Zhu Yi-An;Holman Anders;Chen De
16 Origin of Chemisorption Energy Scaling Relations over Perovskite Surfaces 期刊论文 Li Yang;Cheng Wei;Sui Zhi-Jun;Zhou Xing-Gui;Chen De;Yuan Wei-Kang;Zhu Yi-An
17 Electronic Origin of Oxygen Transport Behavior in La-Based Perovskites: A Density Functional Theory Study 期刊论文 Zheng Ya Shan;Zhang Min;Li Qian;Zhu Yi An;Sui Zhi Jun;Chen De;Zhou Xing Gui
18 Effects of oxygen mobility in La-Fe-based perovskites on the catalytic activity and selectivity of methane oxidation. 期刊论文 Chang Hui;Bjørgum Erlend;Mihai Oana;Yang Jie;Lein Hilde Lea;Grande Tor;Raaen Steinar;Zhu Yi-An;Holmen Anders;Chen De
19 Selective Hydrogenation of Acetylene over Pd-In/Al2O3 Catalyst: Promotional Effect of Indium and Composition-Dependent Performance 期刊论文 Cao Yueqiang;Sui Zhijun;Zhu Yian;Zhou Xinggui;Chen De
20 Coke Formation on Pt-Sn/Al2O3 Catalyst for Propane Dehydrogenation 期刊论文 Wang Hai Zhi;Sun Li Li;Sui Zhi Jun;Zhu Yi An;Ye Guang Hua;Chen De;Zhou Xing Gui;Yuan Wei Kang
21 Decoding structural complexity in conical carbon nanofibers 期刊论文 Zhu Yi An;Wang Zi Jun;Cheng Hong Ye;Yang Qin Min;Sui Zhi Jun;Zhou Xing Gui;Chen De
22 Steam methane reforming on a Ni-based bimetallic catalyst: density functional theory and experimental studies of the catalytic consequence of surface alloying of Ni with Ag 期刊论文 Wang Hongmin;Blaylock D Wayne;Dam Anh H;Liland Shirley E;Rout Kumar R;Zhu Yi An;Green William H;Holmen Anders;Chen De
23 Improved selectivity and coke resistance of core-shell alloy catalysts for propane dehydrogenation from first principles and microkinetic analysis 期刊论文 Xiao Ling;Ma Fang;Zhu Yi An;Sui Zhi Jun;Zhou Jing Hong;Zhou Xing Gui;Chen De;Yuan Wei Kang
24 Insights into Hydrogen Transport Behavior on Perovskite Surfaces: Transition from the Grotthuss Mechanism to the Vehicle Mechanism 期刊论文 Li Qian;Yin Qiang;Zheng Ya Shan;Sui Zhi Jun;Zhou Xing Gui;Chen De;Zhu Yi An
25 Shape selectivity in acidic zeolite catalyzed 2-pentene skeletal isomerization from first principles 期刊论文 Wang Ya-Lan;Wang Xin-Xin;Zhu Yi-An;Zhu Ka-Ke;Chen De;Zhou Xing-Gui
26 Surface phase diagrams of La-based perovskites towards the O-rich limit from first principles 期刊论文 Li Yang;Yang Jie;Zhu Yi An;Sui Zhi Jun;Zhou Xing Gui;Chen De;Yuan Wei Kang
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