OER Catalytic Reaction Calculation

The OER (oxygen evolution reaction) catalytic reaction calculation is a first-principles computational technique that predicts the electrocatalytic activity of various materials for the OER reaction. This technique is widely used in materials science and computational chemistry to design efficient catalysts for renewable energy production. At CD ComputaBio, we provide OER catalytic reaction calculation services using state-of-the-art methods and software. Our team of experienced computational chemists and materials scientists provides accurate and reliable results for a wide range of materials, including metals, oxides, and nitrides.

Services Items

  • High-throughput screening of potential OER catalysts
  • Prediction of kinetic parameters (e.g. overpotential, Tafel slope, exchange current density, etc.)
  • Analysis of reaction mechanisms and intermediates
  • Visualization of electron density and charge transfer
  • Determination of structure-property relationships
  • We have expertise in calculating the OER catalytic activity of various systems, including:

OER Catalytic Reaction Calculation


  • Material selection and preparation: We work closely with our customers to identify the right material for their specific OER application.
  • Geometry optimization: We use Density Functional Theory (DFT) to optimize the atomic structure of the catalyst.
  • Electronic Structure Calculations: We calculate the electronic properties of materials such as band gaps, Fermi levels, and oxidation states.
  • Reaction kinetic simulations: We use DFT-based methods to simulate OER reactions and predict kinetic parameters.
  • Analysis and reporting: We analyze the results and provide detailed reports to our customers.

Systems Available

We can calculate OER catalytic activity for a variety of materials including, but not limited to: metals, alloys, metal oxides, sulfides, nitrides, phosphides, carbides, transition metal oxides (e.g., CoOx, NiOx), perovskite oxides and mixed-metal oxides.


  • A detailed report on the OER catalytic activity of the material, including predicted kinetic parameters and reaction mechanism.
  • Visualization of the electron density and charge transfer during the OER reaction.
  • Recommendations for material design and optimization.


  • Developing efficient and cost-effective catalysts for water electrolysis and fuel cell applications
  • Designing new materials for sustainable energy production
  • Understanding the basic mechanisms of OER reactions

Algorithms and Software

  • DFT-based methods (e.g., VASP, Quantum ESPRESSO)
  • Kinetic Monte Carlo simulations
  • Machine learning algorithms

Our Advantages

Our team has experience working with various software packages and algorithms, allowing us to choose the best method for each project.

Why Choose Us?

At CD ComputaBio, we are committed to providing our clients with high quality and reliable computational services for OER catalytic reactions. Our team of experts has extensive experience in materials science and computational chemistry, ensuring that our results are accurate and insightful. Contact us to learn more about our services and how we can help you with your OER catalytic reaction calculation needs.

* For Research Use Only.