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Catalysis02:50

Catalysis

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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.
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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
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Catalysis-Hub.org, an open electronic structure database for surface reactions.

Kirsten T Winther1,2, Max J Hoffmann1,2, Jacob R Boes1,2

  • 1SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California, 94025, United States.

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Summary
This summary is machine-generated.

A new open repository, Catalysis Hub, offers over 100,000 chemical reaction energies on catalytic surfaces. This resource accelerates the discovery of new materials for sustainable energy applications.

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Area of Science:

  • Materials Science
  • Chemical Engineering
  • Computational Chemistry

Background:

  • Catalytic processes are crucial for sustainable energy applications.
  • Access to comprehensive data on surface reactions is limited.
  • Computational chemistry provides valuable insights into catalytic mechanisms.

Purpose of the Study:

  • To establish an open repository for chemical reactions on catalytic surfaces.
  • To provide a centralized database of surface reaction energies derived from electronic structure calculations.
  • To accelerate the discovery of novel catalytic materials for sustainable energy.

Main Methods:

  • Compiled over 100,000 chemisorption and reaction energies from electronic structure calculations.
  • Included data on a wide range of reactions and surfaces from various publications.
  • Conducted a systematic, large-scale study of adsorption and hydrogenation on bimetallic alloy surfaces.

Main Results:

  • Developed an open repository, Catalysis Hub (https://www.catalysis-hub.org), featuring a comprehensive database of surface reaction energies.
  • The database includes detailed information on surface composition, reaction energies, geometries, and computational parameters for reproducibility.
  • The repository is continuously updated with new datasets.

Conclusions:

  • The Catalysis Hub repository provides essential data to accelerate the discovery of catalytic materials.
  • Direct web interface and Python API enable efficient data access and utilization for researchers.
  • Facilitates the development of new computational models and the design of improved catalysts for sustainable energy.