基于大数据神经网络势的合成气催化转化理论研究

91745201
2017
B0301.化学理论与方法
刘智攀
重大研究计划
教授
复旦大学
300万元
神经网络势函数;催化作用机理;反应势能面;催化材料结构预测
2018-01-01到2021-12-31
  • 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 Stability and anion diffusion kinetics of Yttria-stabilized zirconia resolved from machine learning global potential energy surface exploration 期刊论文 Guan;S. H;Zhang;K. X;Shang;C;Liu;Z. P.
2 Stability and Phase Transition of Cobalt Oxide Phases by Machine Learning Global Potential Energy Surface 期刊论文 Kong;F. C;Li;Y. F;Shang;C;Liu;Z. P.
3 CO2 Photoreduction via Quantum Tunneling: Thin TiO2-Coated GaP with Coherent Interface to Achieve Electron Tunneling 期刊论文 Li;L. F;Li;Y. F;Liu;Z. P.
4 Sharp Increase in Catalytic Selectivity in Acetylene Semihydrogenation on Pd Achieved by a Machine Learning Simulation-Guided Experiment 期刊论文 Li;X. T;Chen;L;Wei;G. F;Shang;C;Liu;Z. P.
5 Ultrasmall Au clusters supported on pristine and defected CeO2: Structure and stability 期刊论文 Huang;S. D;Shang;C;Liu;Z. P.
6 第二届科学探索奖 奖励 刘智攀
7 Zirconia-Supported ZnO Single Layer for Syngas Conversion Revealed from Machine-Learning Atomic Simulation 期刊论文 Chen;S;Ma;S;Liu;Z. P.
8 LASP: Fast global potential energy surface exploration 期刊论文 Huang;S. D;Shang;C;Kang;P. L;Zhang;X. J;Liu;Z. P.
9 Oxygen Evolution Activity on NiOOH Catalysts: Four-Coordinated Ni Cation as the Active Site and the Hydroperoxide Mechanism 期刊论文 Li;L. F;Li;Y. F;Liu;Z. P.
10 Active Site Revealed for Water Oxidation on Electrochemically Induced δ-MnO2: Role of Spinel-to-Layer Phase Transition 期刊论文 Li;Y. F.;Liu;Z. P.
11 3-D Tunnel TiO2 Crystal Phase as a Fast Charging Lithium Battery Anode from Stochastic Surface Walking-Based Material Screening 期刊论文 Fang;Y. H;Ma;S. C;Liu;Z. P.
12 Structure and Activity of Potential-Dependent Pt(110) Surface Phases Revealed from Machine-Learning Atomic Simulation 期刊论文 Fang;Y. H;Song;D. D;Li;H. X;Liu;Z. P.
13 神经网络全局势函数在多相催化中的应用 期刊论文 马思聪;刘智攀
14 Dynamic coordination of cations and catalytic selectivity on zinc–chromium oxide alloys during syngas conversion 期刊论文 Ma;S;Huang;S. D;Liu;Z. P.
15 Thermodynamic rules for zeolite formation from machine learning based global optimization 期刊论文 Ma;S;Shang;C;Wang;C. M;Liu;Z. P.
16 固体异质结界面结构预测方法及AutoInterface程序实现 期刊论文 李晔飞;刘智攀
17 Resolving the Temperature and Composition Dependence of Ion Conductivity for Yttria-Stabilized Zirconia from Machine Learning Simulation 期刊论文 Guan;S. H;Shang;C;Liu;Z. P.
18 Two-Stage Solid-Phase Transition of Cubic Ice to Hexagonal Ice: Structural Origin and Kinetics 期刊论文 Guan;S. H;Shang;C;Huang;S. D;Liu;Z. P.
19 Atomic structure of boron resolved using machine learning and global sampling 期刊论文 Huang;S. D;Shang;C;Kang;P. L;Liu;Z. P.
20 The dome of gold nanolized for catalysis 期刊论文 Peng;Y;Shang;C;Liu;Z. P.
21 In Situ Surface Structures of PdAg Catalyst and Their Influence on Acetylene Semihydrogenation Revealed by Machine Learning and Experiment 期刊论文 Li;X. T;Chen;L;Shang;C;Liu;Z. P.
22 Thermodynamics and Catalytic Activity of Ruthenium Oxides Grown on Ruthenium Metal from a Machine Learning Atomic Simulation 期刊论文 Zhu;Z. Y;Li;Y. F;Shang;C;Liu;Z. P.
23 Glucose to 5-Hydroxymethylfurfural: Origin of Site-Selectivity Resolved by Machine Learning Based Reaction Sampling 期刊论文 Kang;P. L;Shang;C;Liu;Z. P.
24 Massively parallelization strategy for material simulation using high-dimensional neural network potential 期刊论文 Shang;C;Huang;S. D;Liu;Z. P.
25 Heterogeneous catalysis from structure to activity via SSW-NN method 期刊论文 Ma;S;Shang;C;Liu;Z. P.
26 Machine Learning in Chemistry: The Impact of Artificial Intelligence-Machine Learning for Heterogeneous Catalysis: Global Neural Network Potential from Construction to Applications, Royal Society of Chemistry 专著 刘智攀;马思聪
27 Metal boride better than Pt: HCP Pd2B as a superactive hydrogen evolution reaction catalyst 期刊论文 Chen;L;Zhang;L. R;Yao;L. Y;Fang;Y. H;He;L;Wei;G. F;Liu;Z. P.
28 TiH Hydride Formed on Amorphous Black Titania: Unprecedented Active Species for Photocatalytic Hydrogen Evolution 期刊论文 Ma;S;Huang;S. D;Fang;Y. H;Liu;Z. P.
29 Structure and Dynamics of Energy Materials from Machine Learning Simulations: A Topical Review† 期刊论文 Guan;S. H;Shang;C;Liu;Z. P.
30 Active site of catalytic ethene epoxidation: Machine-learning global pathway sampling rules out the metal sites 期刊论文 Chen;D;Kang;P. L;Liu;Z. P.
31 上海市自然科学奖 一等奖 “复相催化反应理论新方法和机理预测” 奖励 刘智攀;李晔飞;商城;方亚辉
32 Machine Learning for Atomic Simulation and Activity Prediction in Heterogeneous Catalysis: Current Status and Future 期刊论文 Ma;S.;Liu;Z. P.
33 Recent implementations in LASP 3.0: Global neural network potential with multiple elements and better long-range description 期刊论文 Kang;P. L;Shang;C;Liu;Z. P.
34 Large-Scale Atomic Simulation via Machine Learning Potentials Constructed by Global Potential Energy Surface Exploration 期刊论文 Kang;P. L;Shang;C;Liu;Z. P.
35 In Situ Active Site for CO Activation in Fe-Catalyzed Fischer-Tropsch Synthesis from Machine Learning 期刊论文 Liu;Q. Y;Shang;C;Liu;Z. P.
36 Reaction prediction via atomistic simulation: from quantum mechanics to machine learning 期刊论文 Kang;P. L.;Liu;Z. P.
37 Structure and Catalysis of NiOOH: Recent Advances on Atomic Simulation 期刊论文 Li;Y. F;Li;J. L;Liu;Z. P.
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