期刊
PHYSICAL REVIEW LETTERS
卷 118, 期 3, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.118.036101
关键词
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资金
- American Chemical Society Petroleum Research Fund [ACS PRF 55581-DNI5]
- NSF CBET Catalysis and Biocatalysis Program [CBET-1604984]
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [1604984] Funding Source: National Science Foundation
We present the orbitalwise coordination number CN alpha (alpha = s or d) as a reactivity descriptor for metal nanocatalysts. With the noble metal Au (5d(10)6s(1)) as a specific case, the CNs computed using the twocenter 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.
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