Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals — Christianna N. Lininger (2021) | RDL Network
Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals
Article 2021 en
Authors
CL
Christianna N. Lininger
JG
Joseph A. Gauthier
WL
Wan‐Lu Li
Abstract
1 min read
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.
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