ArticleNature communications2022
Adsorption energies on transition metal surfaces: towards an accurate and balanced description.
Article in Nature communications, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 34 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
34 citing papers in PubMed.
- Optimization of Random Phase Approximation Calculations for Improved Energies of Molecules, Solids, and Surfaces.Journal of chemical theory and computation · 2026Article
- From Experiment-Driven to Theory- and Data-Driven: A Computational Paradigm Shift in High-Entropy Electrocatalyst Design.Advanced materials (Deerfield Beach, Fla.) · 2026Review
- Chemical tailoring of CQD/PEDOT hybrid materials with silver, molybdenum, and iridium for ibuprofen sensing: a computational approach.RSC advances · 2026Article
- Structural, electronic, and gas adsorption properties of NiRSC advances · 2026Article
- Copper-hydroxyl interactions drive water-promoted copper surface oxidation and mobility.Nature communications · 2026Article
- Few-Shot Ensemble Learning for Catalysis and Application to Trimetallics for Oxygen Reduction.ACS catalysis · 2026Article
- High-Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Challenges and Opportunities of Pretrained Machine Learning Interatomic Potentials in Heterogeneous Catalysis.ACS catalysis · 2026Review
- Enhanced Performance of Li-S Batteries via Dual Cathode-Interlayer Engineering: Hollow TiOACS omega · 2026Article
- Optimizing Molecular Descriptors for Reliable Adsorption Energy Prediction on Transition Metal Nanoclusters.ACS omega · 2026Article
- Catalyst poisoning influences from various functional groups of energy carriers towards electrochemical oxidation reactions on non-noble high-entropy alloy anodes in acidic media.Science and technology of advanced materials · 2026Article
- Electronic and Optical Sensitivity of Aluminum-Doped Boron Phosphide Monolayers for DNA Base Detection: A First-Principles Study.ACS omega · 2025Article
- Fullerene-Supported Single-Atom Catalysts for Electrocatalytic Water Splitting: Progress, Challenges, and Machine Learning Perspectives.Molecules (Basel, Switzerland) · 2025Review
- An accurate and efficient framework for modelling the surface chemistry of ionic materials.Nature chemistry · 2025Article
- Benchmarking DFT Accuracy in Predicting O 1s Binding Energies on Metals.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- Efficient Electronic-Structure Methods Toward Catalyst Screening: Projection-Based Embedding Theory for COAngewandte Chemie (International ed. in English) · 2025Article
- DFT-based insights into novel GaScientific reports · 2025Article
- Gold Decoration To Improve Rh-Nanoalloys for CO-Adsorption.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- Article
- First-Principles Study on the CONanomaterials (Basel, Switzerland) · 2025Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Density functional theory predictions of binding energies and reaction barriers provide invaluable data for analyzing chemical transformations in heterogeneous catalysis. For high accuracy, effects of band structure and coverage, as well as the local bond strength in both covalent and non-covalent interactions, must be reliably described and much focus has been put on improving functionals to this end. Here, we show that a correction from higher-level calculations on small metal clusters can be applied to improve periodic band structure adsorption energies and barriers. We benchmark against 38 reliable experimental covalent and non-covalent adsorption energies and five activation barriers with mean absolute errors of 2.2 kcal mol
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