5 years ago

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

Role of the Band Gap for the Interaction Energy of Coadsorbed Fragments
Jan Rossmeisl, Niels Bendtsen Halck, Vasile Parvulescu, Isabela-Costinela Man, Ivano E. Castelli, Stefan-Gabriel Soriga
Understanding the interaction between adsorbants and metal surfaces has led to descriptors for bindings and catalysis which have a major impact on the design of metal catalysts. On semiconductor oxides, these understandings are still lacking. We show an important element in understanding binding on semiconductors. We propose here a correlation between the cooperative interaction energy, i.e., the energy difference between the adsorption energies of coadsorbed electron donor–acceptor pair and isolated fragments and the band gap of the clean oxide surface. We demonstrate this effect for a number of oxides and donor–acceptor pairs and explain it with the shift in the Fermi level before and after the adsorption. The conclusion is that the adsorption of acceptor–donor pairs is considerably more favorable compared to unpaired fragments, and this energy difference is approximately equal to the value of the band gap. The implications of this understanding in relation to the improvement and discovery of novel catalysts on the band gap oxides are also discussed.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b04974

DOI: 10.1021/acs.jpcc.7b04974

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