密度泛函理论在催化中的潜在应用资料.pptVIP

将经典理论与两字物理结合 设计出多尺度化学系统模型 将传统的化学实验逮到了网络世界 完美结合了 经过模拟和分析反映过程 可以做到 推测 来完善实验过程 or 设计出更好的实验方案 理论计算可以为更好地材料设计提供指导思路， 精确计算 2.制备工艺，技术 另一个构建模型 控制结构 在理想条件 3.样品 一起 调节参数 ；优化结构 收敛 4 模拟手段 原子级别厚度的碳 计算机设计合成材料的黄金年代 DFT( Density functional theory ) : potential application in catalysis  (Solid Oxide Fuel Cells) 组员：胡波兵 李梅 郑明浩 杨征辉 裴丹妮 章珺瑜 徐进 吴水林 王霜 Content Background Catalysis (SOFC) DFT Instance Conclusion Reference The computer – your Virgil in the world of atoms Background Background Taking the Experiment to Cyberspace Theory and practice — a successful cross-fertilization  Simulation: carrying out real experiments that can confirm whether the computer is right or not. Experiments: yield new clues that lead to better simulation Density Functional Theory (DFT) Catalysis (SOFC) DFT : an effective computational framework for prediction of ele- ctronic and other functional pro- perties of materials . DFT Catalysis(SOFC) : give insight into the atomistic details of the relevant transport and reaction processes, which are difficult or impossible to address by experiments. Catalysis (SOFC): offer great propspects for the most effi- cient and cost-effective utiliza- Tion of a wide variety of fuels . DFT SOFC Time-consuming Expensive Density Functional Theory (DFT) Catalysis (SOFC) Provide detail information: 1. Electrode reaction sequence 2. Mechnisms 3. Stable intermediates 4. Surface coverage of adsorption sites 5. Mobility of electro-active species along surface 6. Rate constants for adsorption / dissociation , reduction / oxidation , incorporation / release of species at surface sites DFT SOFC Rational SOFC material design: new advances and tools Interdependence of models at different length and time scale and characterization techniques for the rational study and design of SOFC materials. DFT SOFC Instance —— Surface CO Oxidation Mechanism on CeO2-Supported Au Nanoparticles Instance Instance CO Oxidation by Lattice Oxygen of