Currently, most of computational studies of reactions on metal surfaces are carried out using  generalized gradient approximations (GGAs) due to the lower cost of semilocal functionals for calculations on extended solids. However, GGAs struggle to properly describe adsorption processes on surfaces, which are important for determining catalytic activity. Meta-GGAs are, in theory, superior to GGAs and the increase in computational cost over them is moderate. We present a benchmark study of the description of adsorption processes on metal surfaces by recently developed meta-GGAs. In addition, we develop a new meta-GGA that is built on top of the RPBE functional, just in the same way as TPSS is built on top of the standard PBE functional, and show that this new meta-GGA (denoted as RTPSS) satisfies the same exact constrains as TPSS while improving the description of adsorption energies. The meta-GGAs that are evaluated in this study include SCAN, B97M-V (using rVV10 nonlocal correlation), MGGA-MS family functionals, as well as TPSS and the RTPSS modification of it that is proposed here.

Description of adsorption processes by meta-generalized gradient approximations

254th National Meeting (2017)

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