Density functional theory has achieved great success in the field of theoretical chemistry, providing detailed information on the structure of adsorbed reactants on the surface, adsorption sites, and interaction remodeling. Kohn and Pople have made great contributions in this field. Received the 1998 Nobel Prize in Chemistry.
The development of DFT calculation makes it possible to understand the microstructure and reaction mechanism of the catalyst from the atomic scale of the electron. It has become an important auxiliary means for studying the microstructure and chemical reaction mechanism of the chemical system, for a better understanding of the catalytic reaction process and reaction mechanism, and Designing efficient catalysts provides reliable theoretical support.
In the field of material computing, VASP is one of the most popular commercial software used in material computing. In the following 11 cases, there are 8 VASP calculations. It is called the "Vienna Ab-initio Simulation Package" and was developed by the Hafner team at the University of Vienna. VASP can perform electronic structure and molecular dynamics simulation, can calculate the geometric properties of materials (bond length, bond angle, lattice constant), electronic structure properties (electronic state density, band structure, electron density distribution, electronic local function) , optical properties (dielectric constant, absorption spectrum, refractive index) and magnetic properties.
VASP is powerful but shortcoming in that it does not have a good interface. MedeA has successfully solved this problem. It is a platform software that integrates the most advanced quantum mechanical VASP and molecular dynamics LAMMPS programs. Create models, set parameters and visual results analysis under Windows system, easy to use, MedeA is powerful and has no pirated resources.

1．Nature Nanotechnology：DFT计算单原子催化剂中不同Pt原子的反应路径，研究单原子相互作用

Li H, Wang L, Dai Y, etal. Synergetic interaction between neighbouring platinum monomers in CO2 hydrogenation[J]. Nature nanotechnology, 2018, 13(5): 411.

2. 使用VASP研究催化活性位点，阐明催化剂高活性的内在原因

Han X,He G, He Y, et al. Engineering Catalytic Active Sites on Cobalt Oxide Surfacefor Enhanced Oxygen Electrocatalysis[J]. Advanced Energy Materials, 2018,8(10): 1702222.

3.构建Mo₂N-Mo₂C体系，使用VASP计算吸附位点和自由能确定催化活性中心

Yan,Haijing, et al. "Holeyreduced graphene oxide coupled with an Mo2N–Mo2Cheterojunction for efficienthydrogen evolution." Advanced Materials 30.2(2018)

4. 使用VASP软件包计算研究不同单原子的CO氧化机理

Lin S, Ye X, Johnson RS, et al. First-principles investigations of metal (Cu, Ag, Au, Pt, Rh, Pd, Fe,Co, and Ir) doped hexagonal boron nitride nanosheets: stability and catalysisof CO oxidation[J]. The Journal of Physical Chemistry C, 2013, 117(33): 17319-17326.

5. 使用VASP研究单原子表面吸附，确定最稳定结构

Song W, Hensen E J M.Structure sensitivity in CO oxidation by a single Au atom supported onceria[J]. The Journal of Physical Chemistry C, 2013, 117(15): 7721-7726.

6. 利用VAS软件包使用DFT方法分析单原子催化的反应机理

Li F, Li Y, Zeng X C, etal. Exploration of high-performance single-atom catalysts on support M1/FeO xfor CO oxidation via computational study[J]. ACS Catalysis, 2014, 5(2):544-552.

7. 实验+DFT模拟探究Pt /θ-Al₂O₃催化CO氧化反应机理

8. 利用VASP软件包进行充分DFT模拟后精准合成Pd-Cu双金属合金催化CO₂加氢制甲醇

Nie X, Jiang X, Wang H, et al.Mechanistic Understanding of Alloy Effect and Water Promotion for Pd-CuBimetallic Catalysts in CO2 Hydrogenation to Methanol[J]. ACS Catalysis, 2018,8(6): 4873-4892.

9. 利用VASP结合过渡态搜索和AIMD方法成功解释实验现象，揭示动力学在多相催化反应中的重要性

Feng Y, Zhou L, Wan Q,et al. Selective Hydrogenation of 1, 3-Butadiene Catalyzed by A Single Pd AtomAnchored on Graphene: The Importance of Dynamics[J]. Chemical Science, 2018.

10. DFT计算解释调整d带中心位置如何提升Co₄N的HER催化活性（稳定性、自由能、DOS）

Chen Z, Song Y, Cai J,et al. Tailoring the d‐Band Centers Enables Co₄N Nanosheets To BeHighly Active for Hydrogen Evolution Catalysis[J]. Angewandte ChemieInternational Edition, 2018, 57(18): 5076-5080.

11. 当CP2K遇上催化，OER/ORR理论分析中的绚丽火花！（吸附能、活性位点、自由能）CP2K

Liu T, Zhang L, Tian Y.Earthworm-like N, S-Doped carbon tube-encapsulated Co₉S₈nanocomposites derived from nanoscaled metal–organic frameworks for highlyefficient bifunctional oxygen catalysis[J]. Journal of Materials Chemistry A,2018, 6(14): 5935-5943. MLA