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

SURFACE SCIENCE

卷:640

Article

Wellendorff, Jess^1,2  Silbaugh, Trent L.^3,4  Garcia-Pintos, Delfina^1,2  Norskov, Jens K.^1,2  Bligaard, Thomas^1,2  Studt, Felix^1,2  Campbell, Charles T.^3,4 

[1] SLAC Natl Accelerator Lab, SUNCAT Ctr Interface Sci & Catalysis, Menlo Pk, CA 94025 USA

[2] Stanford Univ, Dept Chem Engn, Stanford, CA 94305 USA

[3] Univ Washington, Dept Chem Engn, Seattle, WA 98195 USA

[4] Univ Washington, Dept Chem, Seattle, WA 98195 USA

关键词: Adsorption energies;    Benchmarldng;    Density functional theory;    Catalysis;    Van der Waals;   

DOI  :  10.1016/j.susc.2015.03.023

来源: Elsevier

【 摘 要 】

We present a literature collection of experimental adsorption energies over late transition metal surfaces for systems where we believe the energy measurements are particularly accurate, and the atomic-scale adsorption geometries are particularly well established. We propose that this could become useful for benchmarking theoretical methods for calculating adsorption processes. We compare the experimental results to six commonly used electron density functionals, including some (RPBE, BEEF-vdW) which were specifically developed to treat adsorption processes. The comparison shows that there is ample room for improvements in the theoretical descriptions. (C) 2015 Elsevier B.V. All rights reserved.

【 授权许可】

Free