A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals

Surface Science

Volumn 640, Issue , 2015, Pages 36-44

  Wellendorff, Jess ^a,b   Silbaugh, Trent L ^c   Garcia Pintos, Delfina ^a,b   Nørskov, Jens K ^a,b   Bligaard, Thomas ^a,b   Studt, Felix ^a,b   Campbell, Charles T ^c  

^a SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^b Stanford University   (United States)

^c UNIVERSITY OF WASHINGTON   (United States)

Author keywords

Adsorption energies; Benchmarking; Catalysis; Density functional theory; Van der Waals

Indexed keywords

ADSORPTION; BENCHMARKING; CATALYSIS; CHEMICAL BONDS; TRANSITION METALS; VAN DER WAALS FORCES;

ADSORPTION ENERGIES; ADSORPTION GEOMETRIES; BENCHMARK DATABASE; DENSITY FUNCTIONALS; LATE TRANSITION METALS; THEORETICAL METHODS; TRANSITION METAL SURFACES; VAN DER WAALS;

DENSITY FUNCTIONAL THEORY;

EID: 84945318184     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2015.03.023     Document Type: Article

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