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Updated: Apr 26, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Choosing a proper exchange-correlation functional for the computational catalysis on surface

Bo-Tao Teng1, Xiao-Dong Wen, Maohong Fan

  • 1College of Chemistry and Life Sciences, Zhejiang Normal University, Jinhua 321004, China. tbt@zjnu.cn.

Physical Chemistry Chemical Physics : PCCP
|July 30, 2014
PubMed
Summary

Choosing the right density functional approximation is key for accurate theoretical calculations. This study found the RPBE functional superior for Fischer-Tropsch synthesis and CO adsorption on cobalt surfaces, guiding computational catalysis.

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