成果/Result
- Insight into photocatalytic CO2 reduction on TiO2-supported Cu nanorods: a DFT study on the reaction mechanism and selectivity被引量：59收藏
- 作者：Liu, Ying Zhang, Jinyang Jin, Jiamin Liu, Huihui Ren, Guanhua Hu, Peijun Wang, Haifeng
- 机构： State Key Laboratory of Green Chemical Engineering and Industrial Catalysis; School of Physical Science and Technology; School of Chemistry and Chemical Engineering
- 来源：Physical Chemistry Chemical Physics 2024
- 关键词：Nanorods - Photocatalytic activity - Reaction intermediates - Titanium dioxide
- Synthesis of nanosized mesoporous Co-Al spinel and its application as solid base catalyst被引量：42收藏
- 作者：Xu, Wenjie Liu, Xiaohui Ren, Jiawen Liu, Huihui Ma, Yichun Wang, Yanqin Lu, Guanzhong
- 机构：E China Univ Sci & Technol
- 来源：MICROPOROUS AND MESOPOROUS MATERIALS 2011
- 关键词：Mesoporous Cobalt aluminate Solid base Aldo condensation
- Aldol condensation of furfural and acetone on layered double hydroxides被引量：37收藏
- 作者：Liu, Huihui Xu, Wenjie Liu, Xiaohui Guo, Yun Guo, Yanglong Lu, Guanzhong Wang, Yanqin
- 机构：E China Univ Sci & Technol
- 来源：KINETICS AND CATALYSIS 2010
- 关键词：Acetone - Aldehydes - Aluminum alloys - Aluminum compounds - Binary alloys - Catalysts - Condensation - Condensation reactions - Furfural - Magnesium alloys - Magnesium compounds
- Enhanced Interfacial H2 Activation for Nitrostyrene Catalytic Hydrogenation over Rutile Titania-Supported Gold by Coadsorption: A First-Principles Microkinetic Simulation Study被引量：21收藏
- 作者：Shao, Zheng-jiang Zhang, Lidong Liu, Huihui Cao, Xiao-Ming Hu, P.
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Queens Univ Belfast
- 来源：ACS CATALYSIS 2019
- 关键词：Au/TiO2(110) density functional theory hydrogenation of nitro compounds microkinetics heterogeneous catalysis
- Possible Strong Promotional Effect of Al2O3 on fe Catalysts for Ammonia Synthesis via fe/γ-Al2O3被引量：1收藏
- 作者：Chen, Jianfu Chen, Ye Liu, Huihui Hu, P.
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;ShanghaiTech Univ;Queens Univ Belfast
- 来源：ACS CATALYSIS 2025
- 关键词：ammonia synthesis gamma-Al2O3 fe-based catalyst DFT molecular dynamics micro-kinetic analyses
- First-Principles Study on the Activation Mechanism during CO2 Hydrogenation Utilizing the ZnZrO Catalytic System被引量：0收藏
- 作者：Yang, Yue Han, Yulan Liu, Huihui Xie, Wenbo Hu, P.
- 机构：East China Univ Sci & Technol;Queens Univ Belfast;ShanghaiTech Univ
- 来源：JOURNAL OF PHYSICAL CHEMISTRY C 2025
- 关键词：Carbon dioxide - Catalysts - Chemical activation - Computation theory - Density functional theory - Free energy - Reaction kinetics
- Integrating first-principles calculations and diffusion-based generative models to unvEIl optimal metal-doped oxides for syngas conversion被引量：0收藏
- 作者：Chen, Ye Yang, Changxi Han, Yulan Liu, Huihui Xie, Wenbo Hu, P.
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;ShanghaiTech Univ;Queens Univ Belfast
- 来源：CATALYSIS SCIENCE & TECHNOLOGY 2025
- 关键词：Aluminum compounds - Catalyst activity - Chemical activation - Design for testability - Diffusion barriers - Indium compounds - Oxygen vacancies - Semiconductor doping - Synthesis gas - Zinc chloride - Zinc oxide
- ZnCr_(2)O_(4)(111)表面合成气选择性加氢反应机制的理论研究被引量：0收藏
- 作者：刘慧慧 来壮壮 魏呵呵 王志强 郭耘 胡培君
- 机构：华东理工大学化学与分子工程学院;上海科技大学物质科学与技术学院
- 来源：《稀有金属》 2024
- 关键词：ZnCr_(2)O_(4)(111) 氢负物种 合成气 选择性加氢 密度泛函理论
- 摘要：尖晶石相ZnCr_(2)O_(4)作为CO/CO_(2)加氢反应的重要催化材料,其表面活性氢物种的产生机制及其对CO加氢反应的作用一直备受争议。首先计算了最稳定的ZnCr_(2)O_(4)(111)表面H_(2)物种的活...
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