Benchmark studies for adsorption bond energies to transition metal surfaces*

The accurate prediction of adsorption energies for molecules on metal surfaces is a challenging subject in condensed matter physics, applied catalysis and physical chemistry research. The use of computational methods such as density functional theory (DFT) calculations to describe surface-adsorbate bond strength is increasing. Often these adsorption energies are used to study heterogeneous catalysis in thermal and electrochemical reactions. Here, we compare the structures and energetics for small gaseous molecules adsorbed to various transition-metal surfaces from density functionals with experimental results [1], with focus on MetaGGAs such as the strongly constrained and appropriately normed (SCAN) [2] density functional that recognizes the different chemical bonds.


[1] J. Welleonorff, et. al. A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals, Surface Science, 640 (2015) 36-44

[2] J. Sun, et. al. Strongly Constrained and Appropriately Normed Semilocal Density Functional, Phys. Rev. Lett. 115, 036402 (2015).