ArticleNature chemistry2024
Ten-electron count rule for the binding of adsorbates on single-atom alloy catalysts.
Article in Nature chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
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Who cites it
24 citing papers in PubMed.
- Single-atom site modulation of Cu electrocatalysts for COChemical science · 2026Review
- Magnetic Moments in Single-Atom Alloys: Trends, Mechanisms, and Implications for Tunable Adsorption.ACS physical chemistry Au · 2026Article
- Decoupled Catalysis in Lithium-Oxygen Batteries: Directed Oxygen-Species Spillover Between Dual Single-Atoms to Circumvent Linear Scaling Limit.Advanced materials (Deerfield Beach, Fla.) · 2026Article
- Mapping Distinct Oxygen-Binding Regimes in Single-Atom Alloys.Small (Weinheim an der Bergstrasse, Germany) · 2026Article
- Integrated learning-assisted design of metal-nitrogen-carbon single-atom catalysts: electronegativity regulates the coupling rules of interfacial valence electrons.Chemical science · 2026Article
- Catalysis AI Agent Guides Discovering the Universal Design Principle of Cu-Based Single-Atom Alloy Catalysts for COAngewandte Chemie (International ed. in English) · 2026Article
- Article
- Combining Density Functional Embedding Theory and DMRG-NEVPT2 to Treat Large Active Spaces: Addressing Electronic Structure Complexity in Single-Atom Alloys.Journal of chemical theory and computation · 2026Article
- Screening Electrocatalysts at the Level of Kinetic Barriers under Realistic Potential and Solvation.JACS Au · 2026Article
- Hydrated metal charge density as a universal descriptor explaining mechanistic variations in periodate activation toward pollutant degradation.Nature communications · 2026Article
- Machine Learning-Accelerated Discovery of Earth-Abundant Bimetallic Electrocatalysts for the Hydrogen Evolution Reaction.ACS catalysis · 2025Article
- High entropy alloys for advanced electrocatalysis with computational insights and multidisciplinary design strategies.iScience · 2025Review
- When Are DopantJournal of the American Chemical Society · 2025Article
- Role of Water in Modulating the FeThe journal of physical chemistry letters · 2025Article
- Engineering Catalytic Efficiency by Thiolate-Protected Trimetallic (Cu, Pd, Au) Nanoclusters: Single-Atom Alloy Catalysts for Water-Gas Shift.ACS catalysis · 2025Article
- Review
- Single-Atom Catalysts on Goldene.ACS catalysis · 2025Article
- A grand canonical study of the potential dependence of nitrate adsorption and dissociation across metals and dilute alloys.Communications chemistry · 2025Article
- Molecular-captured hot-electron detection in single-atom alloy antennas.National science review · 2025Article
- Revealing the Principle of Progressively Enhanced Photocatalytic Reactivity in Dual Single-Atoms-Mediated Electronic Interactions Optimization of Cd/Te-TiOAdvanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
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Authors and funding
4 authors.
Funding
Abstract
Single-atom alloys have recently emerged as highly active and selective alloy catalysts. Unlike pure metals, single-atom alloys escape the well-established conceptual framework developed nearly three decades ago for predicting catalytic performance. Although this offers the opportunity to explore so far unattainable chemistries, this leaves us without a simple guide for the design of single-atom alloys able to catalyse targeted reactions. Here, based on thousands of density functional theory calculations, we reveal a 10-electron count rule for the binding of adsorbates on the dopant atoms, usually the active sites, of single-atom alloy surfaces. A simple molecular orbital approach rationalizes this rule and the nature of the adsorbate-dopant interaction. In addition, our intuitive model can accelerate the rational design of single-atom alloy catalysts. Indeed, we illustrate how the unique insights provided by the electron count rule help identify the most promising dopant for an industrially relevant hydrogenation reaction, thereby reducing the number of potential materials by more than one order of magnitude.
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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.