Open Access

Table B.1

Collected binding energies (BEs).

System BE CO BE H2
Fe0 @SiO2 41.39 34.58
Fe2+ @SiO2 22.86 23.78
SiO2 (1.5 OH/nm2) 8.71 4.09
SiO2 (4.5 OH/nm2) 5.94 2.14

Notes. Energies are in kcalmol−1; the BEs calculated here are between the adsorbates (CO and H2) and each SiO2 surface under study. Considering here both Fe0@SiO2 and Fe2+@SiO2 systems as well as the bare SiO2 surfaces with each different silanol density.

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