Royal Society of Chemistry, Physical Chemistry Chemical Physics, 15(23), p. 9394-9406, 2021
DOI: 10.1039/d0cp03821k
Full text: Unavailable
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.