Orbitalwise Coordination Number for Predicting Adsorption Properties of Metal Nanocatalysts
2017; American Physical Society; Volume: 118; Issue: 3 Linguagem: Inglês
10.1103/physrevlett.118.036101
ISSN1092-0145
Autores Tópico(s)Advanced Chemical Physics Studies
ResumoWe present the orbitalwise coordination number CNα (α=s or d) as a reactivity descriptor for metal nanocatalysts. With the noble metal Au (5d106s1) as a specific case, the CNs computed using the two-center s-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 CNs has a solid physiochemical basis via a direct connection to the moment characteristics of the projected density of states onto the s orbital of a Au adsorption site. Furthermore, the CNs 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 2016DOI:https://doi.org/10.1103/PhysRevLett.118.036101© 2017 American Physical SocietyPhysics Subject Headings (PhySH)Research AreasAdsorptionChemical kinetics, dynamics & catalysisElectronic structureTechniquesDensity functional theoryCondensed Matter, Materials & Applied Physics
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