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Related Concept Videos

Heterogeneous Catalysis01:22

Heterogeneous Catalysis

Heterogeneous catalysis involves a catalyst in a different phase from the reactants. It is a process where the catalyst and the reactants are in distinct phases, typically solid and gas or liquid.Most heterogeneous catalysts are metals, metal oxides, or acids. The list includes transition metals like iron (Fe), cobalt (Co), nickel (Ni), palladium (Pd), platinum (Pt), chromium (Cr), manganese (Mn), tungsten (W), silver (Ag), and copper (Cu). These metals possess partially vacant d orbitals that...
Catalysis02:50

Catalysis

The presence of a catalyst affects the rate of a chemical reaction. A catalyst is a substance that can increase the reaction rate without being consumed during the process. A basic comprehension of a catalysts’ role during chemical reactions can be understood from the concept of reaction mechanisms and energy diagrams.
Catalysis01:27

Catalysis

Catalysis influences the rate of chemical reactions by providing an alternative reaction pathway with lower activation energy. A catalyst speeds up a reaction, but it is not consumed during the process. The fundamental principle of catalysis is the ability of a catalyst to alter the reaction mechanism, often introducing a more efficient pathway than the uncatalyzed process.In a catalyzed reaction, the catalyst participates directly in the reaction mechanism. It interacts with reactants to form...
Adsorption Isotherms II01:25

Adsorption Isotherms II

Brunauer, Emmett, and Teller (BET) introduced a theory in 1938 that modified Langmuir's assumptions to explain multilayer physical adsorption. This theory is applicable to Type II isotherms and provides a more realistic picture of adsorption processes. The BET theory assumes a uniform solid surface with localized adsorption sites, where adsorption at one site doesn't affect adsorption at neighboring sites. This theory also allows for the possibility of additional molecules being adsorbed on top...
Regioselectivity and Stereochemistry of Hydroboration02:36

Regioselectivity and Stereochemistry of Hydroboration

A significant aspect of hydroboration–oxidation is the regio- and stereochemical outcome of the reaction.
Hydroboration proceeds in a concerted fashion with the attack of borane on the π bond, giving a cyclic four-centered transition state. The –BH2 group is bonded to the less substituted carbon and –H to the more substituted carbon. The concerted nature requires the simultaneous addition of –H and –BH2 across the same face of the alkene giving syn stereochemistry.
Introduction to Mechanisms of Enzyme Catalysis01:13

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For many years, scientists thought that enzyme-substrate binding took place in a simple "lock-and-key" fashion. This model stated that the enzyme and substrate fit together perfectly in one instantaneous step. However, current research supports a more refined view scientists call induced fit. The induced-fit model expands upon the lock-and-key model by describing a more dynamic interaction between enzyme and substrate. As the enzyme and substrate come together, their interaction causes a mild...

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Updated: Jul 2, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

Electron-Counting Controls Bifunctional Activity in Single-Atom Catalysts through a Three-Regime Adsorption

Jiaqian Wang1, Zhong-Kang Han1,2,3

  • 1State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China.

Journal of the American Chemical Society
|June 30, 2026
PubMed
Summary

We discovered an electron-counting rule governing bifunctional electrocatalysts for oxygen reactions. This principle helps design efficient single-atom catalysts for batteries and fuel cells.

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Catalysis

Background:

  • Efficient bifunctional electrocatalysts for oxygen reduction (ORR) and oxygen evolution (OER) are vital for energy technologies like metal-air batteries and regenerative fuel cells.
  • Transition-metal single-atom catalysts (SACs) on N-doped graphene are promising but challenging to design due to unique electronic states.
  • Existing descriptor frameworks struggle to predict the performance of these SACs.

Purpose of the Study:

  • To establish a governing principle for the bifunctional activity of transition-metal SACs in oxygen electrocatalysis.
  • To develop a mechanism-driven approach for designing high-performance SACs.
  • To enable high-throughput screening and discovery of optimal bifunctional SACs.

Main Methods:

  • Subgroup discovery and first-principles calculations.
  • Projected-density-of-states and COHP analyses to understand adsorption mechanisms.
  • Development of physics-informed predictive models for catalyst screening.

Main Results:

  • Identified an electron-counting rule based on metal valence electrons (Nds) governing SAC bifunctional activity.
  • Uncovered a three-regime adsorption mechanism involving metal-adsorbate hybridization and electronic state occupation.
  • Demonstrated nonmonotonic periodic dependence of binding energies and ORR/OER activity on Nds.
  • Successfully screened over 1000 candidate SACs and identified optimal systems.
  • Experimental validation of predicted trends and benchmark performance for Rh-SAC and Co-SAC.

Conclusions:

  • Electron counting serves as a unifying physical principle for oxygen electrocatalysis on SACs.
  • The established mechanism provides a route for rational design and discovery of advanced electrocatalysts.
  • This work paves the way for developing next-generation energy storage and conversion devices.