ArticleThe journal of physical chemistry letters2019
Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?
Article in The journal of physical chemistry letters, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
- Mechanistic insights into vacancy-driven activation and dissociation of hydrogen peroxide on TiNanoscale advances · 2026Article
- Efficient Electronic-Structure Methods Toward Catalyst Screening: Projection-Based Embedding Theory for COAngewandte Chemie (International ed. in English) · 2025Article
- Discovering Ni/Cu Single-Atom Alloy as a Highly Active and Selective Catalyst for Direct Methane Conversion to Ethylene: A First-Principles Kinetic Study.ACS catalysis · 2025Article
- Adapting hybrid density functionals with machine learning.Science advances · 2025Article
- Benchmarking a Molecular Flake Model on the Road to Programmable Graphene-Based Single-Atom Catalysts.The journal of physical chemistry. C, Nanomaterials and interfaces · 2024Article
- pH- and Facet-Dependent Surface Chemistry of TiOACS applied materials & interfaces · 2023Article
- Charting C-C coupling pathways in electrochemical COProceedings of the National Academy of Sciences of the United States of America · 2022Article
- Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface.Chemical reviews · 2022Review
- Effect of Doping on Rutile TiOChemistryOpen · 2022Article
- Density Functional Theory for Molecule-Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not.The journal of physical chemistry letters · 2020Article
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Abstract
Approximate, semilocal density functional theory (DFT) suffers from delocalization error that can lead to a paradoxical model of catalytic surfaces that both overbind adsorbates yet are also too stable. We investigate the effect of two widely applied approaches for delocalization error correction, (i) affordable DFT+U (i.e., semilocal DFT augmented with a Hubbard U) and (ii) hybrid functionals with an admixture of Hartree-Fock (HF) exchange, on surface and adsorbate energies across a range of rutile transition metal oxides widely studied for their promise as water-splitting catalysts. We observe strongly row- and period-dependent trends with DFT+U, which increases surface formation energies only in early transition metals (e.g., Ti and V) and decreases adsorbate energies only in later transition metals (e.g., Ir and Pt). Both global and local hybrids destabilize surfaces and reduce adsorbate binding across the periodic table, in agreement with higher-level reference calculations. Density analysis reveals why hybrid functionals correct both quantities, whereas DFT+U does not. We recommend local, range-separated hybrids for the accurate modeling of catalysis in transition metal oxides at only a modest increase in computational cost over semilocal DFT.
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