The Role of the Band Gap for the Interaction Energy of Coadsorbed Fragments

Ivano E. Castelli, Isabela-Costinela Man, Stefan-Gabriel Soriga, Vasile Parvulescu, Niels Bendtsen Halck, and Jan Rossmeisl    

The Journal of Physical Chemistry C 121 (34), 18608-18614


We use density functional theory to examine the dissociative adsorption of water (HO-H), hydrochloric acid (H-Cl), methanol (CH3O-H), methyl acetate (CH3O-COCH3) in acceptor/donor fragments on band gap oxides. The ASE database linked here contains all the investigated structures in ASE format. We also provide the script that have been used to calculate the PBE energies and the one that generates the plot for the interaction energy versus the band gap of the clean surface.

Download database

Download script used to run the DFT simulations. Usage: python fragment@surface 

Key-value pairs

Key: Description
project: Name of the project: "cooperative_binding"
surface: Oxide surface
fragment: Fragment(s) considered
en_pbe: PBE total energy
en_rpbe: RPBE total energy
gap_pbe: PBE band gap

Interaction Energy vs Band Gap

The script available here plots the interaction energy as a function of the band gap of the clean surface.

Download script