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利用密度泛函理论和力场分子动力学对多相水-金属催化剂接口进行多尺度采样
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Química
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JoVE Journal Química
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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利用密度泛函理论和力场分子动力学对多相水-金属催化剂接口进行多尺度采样

DOI:
10.3791/59284-v

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10:52 min

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April 12, 2019

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, , , , ,
1Department of Chemical and Biomolecular Engineering,Clemson University, 2Davidson School of Chemical Engineering,Purdue University

Capítulos

  • 00:04Título
  • 00:51Add Explicit H2O Molecules
  • 03:12Extract the Proper Height of the Supercell
  • 05:06Generate Configurations of H2O Molecules
  • 06:10Determine the Hydrogen Bond Lifetime for Proper Time Sampling
  • 08:23Sample Configurations of Liquid H2O Molecules
  • 09:19Results: FFMD/AIMD Simulation
  • 10:21Conclusion

Summary

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这里介绍的协议的目标是在平坦的过渡金属表面上生成和采样液态水分子在催化物种周围的配置轨迹。在基于量子力学的方法中, 采样配置可用作起始结构。

Tags

Multiscale SamplingHeterogeneous Water/metal Catalyst InterfaceDensity Functional TheoryForce-field Molecular DynamicsLiquid-phase Heterogeneous CatalysisQuantum MechanicsLiquid EnvironmentSolvent RoleVASPMCPliQVMDLAMMPSNPT SimulationEquilibrationAdsorbate StructureEnergy MinimizationProduction Run

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