Article

Adsorption energies on transition metal surfaces: towards an accurate and balanced description

Rafael B. AraujoFYSIKUM, AlbaNova University Center, Stockholm University, SE-106 91, Stockholm, Sweden. [email protected]Gabriel L. S. RodriguesFYSIKUM, AlbaNova University Center, Stockholm University, SE-106 91, Stockholm, SwedenEgon Campos dos SantosFYSIKUM, AlbaNova University Center, Stockholm University, SE-106 91, Stockholm, SwedenLars G. M. PetterssonFYSIKUM, AlbaNova University Center, Stockholm University, SE-106 91, Stockholm, Sweden. [email protected]

2022en

ABI

Abstract

Abstract Density functional theory predictions of binding energies and reaction barriers provide invaluable data for analyzing chemical transformations in heterogeneous catalysis. For high accuracy, effects of band structure and coverage, as well as the local bond strength in both covalent and non-covalent interactions, must be reliably described and much focus has been put on improving functionals to this end. Here, we show that a correction from higher-level calculations on small metal clusters can be applied to improve periodic band structure adsorption energies and barriers. We benchmark against 38 reliable experimental covalent and non-covalent adsorption energies and five activation barriers with mean absolute errors of 2.2 kcal mol −1 , 2.7 kcal mol −1 , and 1.1 kcal mol −1 , respectively, which are lower than for functionals widely used and tested for surface science evaluations, such as BEEF-vdW and RPBE.

Identifiers

DOI: 10.1038/s41467-022-34507-y

Citations and references

Cited by 20 references

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