Role of the self-consistency in the evaluation of the electronic structure of transition metal surfaces

1977 ◽  
Vol 38 (1) ◽  
pp. 81-95 ◽  
Author(s):  
O. Bisi ◽  
C. Calandra
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Surfaces ◽  
The Self ◽  
Transition Metal Surfaces ◽  
Self Consistency

Trends in water-promoted oxygen dissociation on the transition metal surfaces from first principles

2017 ◽  
Vol 19 (3) ◽  
pp. 2364-2371 ◽  
Author(s):  
Ming Yan ◽  
Zheng-Qing Huang ◽  
Yu Zhang ◽  
Chun-Ran Chang
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Metal Surfaces ◽  
Oxygen Dissociation ◽  
Transition Metal Surfaces

The trend of O2 dissociation on the nine transition metal surfaces and the promotional role of water were systematically investigated.

scholarly journals Towards understanding the role of carbon atoms on transition metal surfaces: Implications for catalysis

2020 ◽  
Vol 513 ◽  
pp. 145765
Author(s):  
Biel Martínez ◽  
Oriol Piqué ◽  
Hèctor Prats ◽  
Francesc Viñes ◽  
Francesc Illas
Keyword(s):  
Transition Metal ◽  
Metal Surfaces ◽  
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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