Abstract
We present the orbitalwise coordination number ( or ) as a reactivity descriptor for metal nanocatalysts. With the noble metal Au () as a specific case, the computed using the two-center -electron hopping integrals to neighboring atoms provides an accurate and robust description of the trends in CO and O adsorption energies on extended surfaces terminated with different facets and nanoparticles of varying size and shape, outperforming existing bond-counting methods. Importantly, the has a solid physiochemical basis via a direct connection to the moment characteristics of the projected density of states onto the orbital of a Au adsorption site. Furthermore, the shows promise as a viable descriptor for predicting adsorption properties of Au alloy nanoparticles with size-dependent lattice strains and coinage metal ligands.
- Received 24 September 2016
DOI:https://doi.org/10.1103/PhysRevLett.118.036101
© 2017 American Physical Society