scholarly journals Designing new SRP density functionals including non-local vdW-DF2 correlation for H2 + Cu(111) and their transferability to H2 + Ag(111), Au(111) and Pt(111)

2021 ◽  
Author(s):  
Egidius W. F. Smeets ◽  
Geert-Jan Kroes
Keyword(s):  
Transition Metal ◽  
Metal Surfaces ◽  
Accurate Description ◽  
Density Functionals ◽  
Local Correlation ◽  
Transition Metal Surfaces ◽  
Non Local

Non-local correlation is a key ingredient for a chemically accurate description of hydrogen interacting with 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.

A Thermodynamics Study of Hydrogen Interaction with (110) Transition Metal Surfaces

2021 ◽  
pp. 148961
Author(s):  
Feina Zhai ◽  
Yun Tian ◽  
Dandan Song ◽  
Yuanjie Li ◽  
Xiaojing Liu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Surfaces ◽  
Hydrogen Interaction ◽  
Transition Metal Surfaces

ChemInform Abstract: Adsorption and Dissociation of Diatomic Molecules on Transition Metal Surfaces

ChemInform ◽  
2010 ◽  
Vol 30 (48) ◽  
pp. no-no
Author(s):  
C. A. Taft ◽  
T. C. Guimaraes ◽  
A. C. Pavao ◽  
Jr Lester W. A.
Keyword(s):  
Transition Metal ◽  
Metal Surfaces ◽  
Diatomic Molecules ◽  
Transition Metal Surfaces ◽  
Adsorption And Dissociation
Sign in / Sign up

Export Citation Format

Share Document