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)