Table 1 Results from DFT+D calculations of adsorption energies.

From: Defect-induced tuning of polarity-dependent adsorption in hydrophobic–hydrophilic UiO-66

 

ΔGads

 

Metal cluster

Organic linker

Carbon dioxide

1.89

−7.86

Methanol

−7.70

−3.27

  1. Calculated for the adsorption of carbon dioxide and methanol in the vicinity of the metal cluster and organic linkers, respectively. All energies are given in kcal·mol−1.
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