How accurate can a metaGGA+vdW functional be simultaneously for chemisorption and physisorption of molecular adsorption on transition metal surfaces?*

Understanding molecular adsorption on transition metal surfaces underpins many problems in heterogeneous catalysis. Accurately predicting the adsorption energies has been a challenging task as simultaneously capturing chemical and van der Waals (vdW) bonds in a single functional is difficult. In this work, we combine the semi-local meta-GGA made simple (MGGA_MS) functional with the rvv10 vdW correction [1-3]. We re-parametrize the functional by fitting to the atomization energies of covalently bonded molecules and the Ar2 binding curve. The resulting MGGA_MS + rVV10 is validated against a set of 38 systems including chemisorption and physisorption features with experimental [4] adsorption data.


[1] J Sun, R Haunschild, B Xiao, et. al., J. Chem. Phys. 138, 044113 (2013)
[2] O A Vydrov and T Van Voorhis, J. Chem. Phys. 133, 244103 (2010)
[3] R Sabatini, T Gorni, S de Gironcoli, Phys. Rev. B 87, 041108 (2013)
[4] J Wellenorff, T L. Silbaugh, D Gracia-Pintos, et. al., Surf. Sci. 640, 36-44 (2015)