ArticleThe journal of physical chemistry letters2020
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.
Article in The journal of physical chemistry letters, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 24 papers.
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Who cites it
24 citing papers in PubMed.
- Controlling surface reactions of hydrogen atoms by the electron spin.Nature communications · 2026Article
- Advancing the Frontiers: Contemporary Achievements and Future Directions in Density Functional Theory Calculations.Molecules (Basel, Switzerland) · 2026Article
- First-principles full-dimensional modelling of vibrational energy transfer of molecule scattering from metal surfaces.Nature communications · 2025Article
- Benchmarking Structures and UV-Vis Spectra of Iron Complexes Against Experimental Data.The journal of physical chemistry. A · 2025Article
- Periodic Implementation of the Random Phase Approximation with Numerical Atomic Orbitals and Dual Reciprocal Space Grids.Journal of chemical theory and computation · 2025Article
- Efficient Electronic-Structure Methods Toward Catalyst Screening: Projection-Based Embedding Theory for COAngewandte Chemie (International ed. in English) · 2025Article
- Nonadiabatic Quantum Dynamics of Molecules Scattering from Metal Surfaces.Journal of chemical theory and computation · 2025Article
- Modeling Heterogeneous Catalysis Using Quantum Computers: An Academic and Industry Perspective.Journal of chemical information and modeling · 2025Review
- Best-of-both-worlds computational approaches to difficult-to-model dissociation reactions on metal surfaces.Chemical science · 2025Review
- Phytochemical on-line screening andRSC advances · 2024Article
- Improving Molecule-Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: COThe journal of physical chemistry. C, Nanomaterials and interfaces · 2024Article
- Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces.The journal of physical chemistry letters · 2024Article
- Best-of-Both-Worlds Predictive Approach to Dissociative Chemisorption on Metals.The journal of physical chemistry letters · 2024Article
- How to simulate dissociative chemisorption of methane on metal surfaces.Frontiers in chemistry · 2024Review
- Constructing Mixed Density Functionals for Describing Dissociative Chemisorption on Metal Surfaces: Basic Principles.The journal of physical chemistry. A · 2023Article
- Highly Rotationally Excited NJournal of the American Chemical Society · 2023Article
- SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces.Journal of chemical theory and computation · 2023Article
- Article
- Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface.Chemical reviews · 2022Review
- Quantitative molecular simulations.Physical chemistry chemical physics : PCCP · 2022Review
Corrections and comments
- Erratum issued
Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
While density functional theory (DFT) is perhaps the most used electronic structure theory in chemistry, many of its practical aspects remain poorly understood. For instance, DFT at the generalized gradient approximation (GGA) tends to fail miserably at describing gas-phase reaction barriers, while it performs surprisingly well for many molecule-metal surface reactions. GGA-DFT also fails for many systems in the latter category, and up to now it has not been clear when one may expect it to work. We show that GGA-DFT tends to work if the difference between the work function of the metal and the molecule's electron affinity is greater than ∼7 eV and to fail if this difference is smaller, with sticking of O
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.