Catalytic Performance Calculation

At CD ComputaBio, we provide efficient and accurate catalytic performance calculations for various types of reactions such as HER, ORR, OER, NRR, CO2RR, etc. Our team of experts uses computational methods to calculate catalytic efficiency of catalysts, thus saving time and resources. CD ComputaBio is a leading computational chemistry service provider that offers reliable and efficient catalytic performance calculation services.


CD ComputaBio uses the following computational methods, including:

Catalytic Performance Calculation

Our methods have been extensively tested, validated, and benchmarked against experimental data to ensure that our results are highly accurate and reliable.

Services Items

We offer a full range of catalytic performance calculations, including:

  • HER catalytic reaction calculations

DFT calculations are used to characterize the hydrogen evolution rate (HER) of the catalyst, which can help determine the thermodynamic and kinetic properties of the reaction mechanism and identify the most efficient HER catalyst.

  • ORR catalytic reaction calculations
  • OER catalytic reaction calculations
  • NRR catalytic reaction calculation
  • CO2RR catalytic reaction calculation

We calculated the carbon dioxide reduction reaction (CO2RR) rate of the catalyst using DFT calculations. We evaluated the thermodynamics and kinetics of the reaction mechanism to determine the most efficient catalyst for the CO2 reduction reaction.


  • Step 1: In the calculation process, we first use DFT to determine the geometries of reactants, intermediates and products.
  • Step 2: We use TST to calculate the energy profile and transition state properties of the reaction mechanism.
  • Step 3: We use machine learning algorithms to analyze large data sets and determine the most efficient catalyst for the reaction.

Systems Available

CD ComputaBio can calculate systems including but not limited to: crystalline, amorphous, 2D materials, surfaces, interfaces, solids, etc.


  • Raw data
  • Result analysis
  • Relevant parameters and images


Our catalytic performance calculation service has a wide range of applications, including:

  • Catalyst design and optimization
  • Chemical synthesis and engineering
  • Renewable energy production
  • Environmental remediation
  • Pharmaceutical development

Our Advantages

  • Timely delivery of high-quality results
  • Customizable services to meet your specific needs
  • Competitive pricing and flexible payment options
  • A team of experts with extensive experience in computational chemistry
  • Dedicated customer support, available 24/7

Algorithms and Software

USPEX, Materials Studio, VASP, Amber and Gaussian.

Why Choose Us?

We offer our customers worldwide a personalized and high-quality fermi level calculation service at competitive prices. Our catalytic performance calculation service facilitates new breakthroughs in semiconductors, modern materials and electron motion in crystals. Our services are available for both fundamental and materials research. If you are interested in our services, please contact us for more details.

* For Research Use Only.