Table 1 Adsorption energies and changes in the structures of adsorbates onto different surfaces

From: Tuning hydrogenation chemistry of Pd-based heterogeneous catalysts by introducing homogeneous-like ligands

Adsorbate/surface

Adsorption energy (eV)

Structural changes (Smolecule, ads – Smolecule, gas)

Change in C–C bond length (Å)

Change in dihedral of C–H bond (°)

DPE/Pd

−1.10

0.043

−21.7

DPE/Pd-C

−0.86

0.017

−10.2

Ethene/Pd

−0.60

0.058

−19.1

Ethene/Pd-C

−0.50

0.053

−17.9

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