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
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 script used to run the DFT simulations. Usage: python gs.py fragment@surface
Key-value pairsKey: Descriptionproject: Name of the project: "cooperative_binding"surface: Oxide surfacefragment: Fragment(s) considereden_pbe: PBE total energyen_rpbe: RPBE total energygap_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.