金属纳米团簇结构失稳的加速分子动力学研究

51871189
2018
E0101.金属材料设计、计算与表征
黄娆
面上项目
教授
厦门大学
60万元
动力学;金属纳米团簇;结构失稳;微结构
2019-01-01到2022-12-31
  • 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 Computational screening of pristine and functionalized ordered TiVC MXenes as highly efficient anode materials for lithium-ion batteries 期刊论文 Li Yameng;Li Lei;Huang Rao;Zhang Yang;Wen Yuhua
2 Atomic-scale insights into thermal stability of Pt3Co nanoparticles: A comparison between disordered alloy and ordered intermetallics 期刊论文 Wen Yu Hua;Zhang Li Hong;Wang Jin Bo;Huang Rao
3 Structural, magnetic, and electronic properties of small M-Pt (M = Fe, Co, and Ni) clusters: Insight from density-functional calculations 期刊论文 Li Lei;Huang Rao;Zhang Yang;Wen Yuhua
4 Oxygen adsorption on high-index faceted Pt nanoparticles 期刊论文 Lin Wu-Yang;Huang Rao;Li Lei;Wen Yu-Hua
5 An Improved Self-Adaptive Differential Evolution with the Neighborhood Search Algorithm for Global Optimization of Bimetallic Clusters 期刊论文 Yang Wei-Hua;Li Ya-Meng;Bi Jian-Xiang;Huang Rao;Shao Gui-Fang;Fan Tian-E;Liu Tun-Dong;Wen Yu-Hua
6 Molecular Dynamics Simulations of Thermally Induced Surface and Shape Evolution of Concave Au Nanocubes: Implications for Catalysis 期刊论文 Wen Yu-Hua;Li Lei;Li Ya-Meng;Zhao Tao;Huang Rao
7 Computational screening of MBene monolayers with high electrocatalytic activity for the nitrogen reduction reaction 期刊论文 Li Yameng;Li Lei;Huang Rao;Wen Yuhua
8 Thermally activated microstructural evolution of metallic heterophase nanoparticles: insights from molecular dynamics simulations 期刊论文 Wen Yuhua;Li Yameng;Yang Weihua;Huang Kaiwen;Huang Rao
9 Single Mn Atom Anchored on Nitrogen-Doped Graphene as a Highly Efficient Electrocatalyst for Oxygen Reduction Reaction 期刊论文 Li Lei;Li Yameng;Huang Rao;Cao Xinrui;Wen Yuhua
10 Exploring Highly Efficient Dual-Metal-Site Electrocatalysts for Oxygen Reduction Reaction by First Principles Screening 期刊论文 Li Lei;Li Ya-Meng;Zhao Tao;Huang Rao;Cao Xin-Rui;Fan Tian-E;Yu-Hua Wen
11 Morphological Transition of Vicinal 4H-SiC Surface Observed during Repeated Annealing 期刊论文 Chen Xiwen;Huang Rao
12 Direct observations of shape fluctuation in long-time atomistic simulations of metallic nanoclusters 期刊论文 Huang Rao;Wen Yuhua;Voter Arthur F.;Perez Danny
13 Shape Stability of Metallic Nanoplates: A Molecular Dynamics Study 期刊论文 Chen Xiwen;Huang Rao;Shih Tien-Mo;Wen Yu-Hua
14 Boosting the Electrocatalytic Activity of Fe−Co Dual−Atom Catalysts for Oxygen Reduction Reaction by Ligand−Modification Engineering 期刊论文 Li Lei;Li Yameng;Huang Rao;Cao Xinrui;Wen Yuhua
15 Basin Hopping Genetic Algorithm for Global Optimization of PtCo Clusters 期刊论文 Huang Rao;Bi Jian-Xiang;Li Lei;Wen Yu-Hua
16 Computational screening of efficient graphene-supported transition metal single atom catalysts toward the oxygen reduction reaction 期刊论文 Li Lei;Huang Rao;Cao Xinrui;Wen Yuhua
17 Thermal Stability of Unary to Quinary Noble-Metal/3d-Transition-Metal Alloy Nanoparticles from Molecular Dynamics Simulations: Implications for Multimetallic Catalysis 期刊论文 Wen Yu-Hua;Li Lei;Shao Gui-Fang;Huang Rao
18 Structural and magnetic properties of Co-Pt clusters: A spin-polarized density functional study 期刊论文 Li Lei;Huang Rao;Wen Yuhua;Johnston Roy L.
19 Structural Evolution of the Surface and Interface in Bimetallic High-Index Faceted Heterogeneous Nanoparticles 期刊论文 Wen Yu-Hua;Li Lei;Li Ya-Meng;Huang Rao
20 Thermally activated phase transitions in Fe-Ni core-shell nanoparticles 期刊论文 Wang Jin-Bo;Huang Rao;Wen Yu-Hua
21 A force sensing structure with orthogonal optical fiber loops for robot fingers 期刊论文 Cha Guozhi;Wu Xiaomin;Ma Jiangtao;Shao Guifang;Wen Yuhua;Liu Tundong
22 Effect of Chemical Ordering on Thermal Stability of Pt-Co Nanoparticles 期刊论文 Wen Yu Hua;Huang Rao
23 Molecular Dynamics Investigation on Thermal Stability and Shape Evolution of Pd-Au Heterostructured Nanorods: Implications for Catalysis 期刊论文 Zhao Tao;Li Lei;Huang Rao;Wen Yu-Hua
24 Phase segregation in bimetallic nanodroplets 期刊论文 Chen Xiwen;Huang Rao;Wen Yuhua
25 Computational evaluation of ScB and TiB MBenes as promising anode materials for high-performance metal-ion batteries 期刊论文 Li Yameng;Zhao Tao;Li Lei;Huang Rao;Wen Yuhua
26 Solid-Liquid Coexistence in Trimetallic Heterostructured Nanoparticle Catalysts: Insights from Molecular Dynamics Simulations 期刊论文 Wen Yu-Hua;Li Lei;Zhao Tao;Huang Rao
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