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

Literature Information

Publication Date 2021-04-08
DOI 10.1039/D0CP03821K
Impact Factor 3.676
Authors

Elliot Rossomme


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Abstract

Density Functional Theory (DFT) is currently the most tractable choice of theoretical model used to understand the mechanistic pathways for electrocatalytic processes such as CO2 or CO reduction. Here, we assess the performance of two DFT functionals designed specifically to describe surface interactions, RTPSS and RPBE, as well as two popular meta-GGA functionals, SCAN and B97M-rV, that have not been a priori optimized for better interfacial properties. We assess all four functionals against available experimental data for prediction of bulk and bare surface properties on four electrocatalytically relevant metals, Au, Ag, Cu, and Pt, and for binding CO to surfaces of these metals. To partially mitigate issues such as thermal and anharmonic corrections associated with comparing computations with experiments, molecular benchmarks against high level quantum chemistry are reported for CO complexes with Au, Ag, Cu and Pt atoms, as well as the CO–water complex and the water dimer. Overall, we find that the surface modified RPBE functional performs reliably for many of the benchmarks examined here, and the meta-GGA functionals also show promising results. Specifically B97M-rV predicts the correct site preference for CO binding on Ag and Au (the only functional tested here to do so), while RTPSS performs well for surface relaxations and binding of CO on Pt and Cu.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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