Hydrogen adsorption in metal-organic frameworks: the role of nuclear quantum effects.

  title={Hydrogen adsorption in metal-organic frameworks: the role of nuclear quantum effects.},
  author={Mohammad Wahiduzzaman and Christian F. J. Walther and Thomas Heine},
  journal={The Journal of chemical physics},
  volume={141 6},
The role of nuclear quantum effects on the adsorption of molecular hydrogen in metal-organic frameworks (MOFs) has been investigated on grounds of Grand-Canonical Quantized Liquid Density-Functional Theory (GC-QLDFT) calculations. For this purpose, we have carefully validated classical H2-host interaction potentials that are obtained by fitting Born-Oppenheimer ab initio reference data. The hydrogen adsorption has first been assessed classically using Liquid Density-Functional Theory and the… 

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