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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 15(23), p. 9394-9406, 2021

DOI: 10.1039/d0cp03821k

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Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

We assess four DFT functionals, RTPSS, RPBE, SCAN and B97M-rV, for surface interactions. We find that B97M-rV predicts the correct site preference for CO binding on Ag and Au while RTPSS performs well for surface relaxations and binding of CO on Pt and Cu.