Summary Abstract: Electronic structure and chemical reactivity of CO on 3d‐transition metal surfaces

1984 ◽  
Vol 2 (2) ◽  
pp. 1016-1017 ◽  
Author(s):  
M.‐H. Tsai ◽  
T. N. Rhodin ◽  
R. V. Kasowski
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Surfaces ◽  
Chemical Reactivity ◽  
Transition Metal Surfaces

scholarly journals Robustness of surface activity electronic structure-based descriptors of transition metals

2018 ◽  
Vol 20 (31) ◽  
pp. 20548-20554 ◽  
Author(s):  
Lorena Vega ◽  
Biel Martínez ◽  
Francesc Viñes ◽  
Francesc Illas
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Transition Metals ◽  
Coordination Number ◽  
Surface Activity ◽  
Metal Surfaces ◽  
Surface States ◽  
Density Functionals ◽  
Direct Relation ◽  
Transition Metal Surfaces

The d-band centre comes back from the dead being the most consistent of the main electronic descriptors, due to its excellent transferability between five density functionals. The robustness previously observed for bulk is here evaluated for transition metal surfaces and if large surface states are not involved, a direct relation with the coordination number is disclosed.

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