CO2RR Catalytic Reaction Calculation

Increasing risks from global warming impose an urgent need to develop technologically and economically feasible means to reduce CO2content in the atmosphere. Carbon capture and utilization technologies and carbon markets have been established for this purpose. Electrocatalytic CO2 reduction reaction (CO2RR) presents a promising solution, fulfilling carbon-neutral goals and sustainable materials production. This review aims to elaborate on various components in CO2RR reactors and relevant industrial processing. CD ComputaBio is a leading computational chemistry service provider that offers reliable and efficient CO2RR Catalytic Reaction Calculation services.


CO2RR catalytic reaction calculations utilize a variety of computational methods, including density functional theory (DFT), molecular dynamics simulations, and reaction kinetics modeling. DFT is used to calculate the electronic structure of molecules and materials, while molecular dynamics simulations are used to model the time-dependent behavior of large systems. Reaction kinetic modeling is used to predict the incidence of a particular reaction under different conditions.

Services Items

  • New Catalyst Development Service

CD ComputaBio offers a new catalyst development service that can be used to identify new catalysts to reduce CO2 emissions from various sources, including power plants and transportation.

  • Optimize Reaction Conditions Service

By predicting the behavior of catalysts under different conditions, this service can be used to optimize reaction conditions and improve the efficiency of CO2 reduction processes.

  • Reaction Mechanism Prediction Service

By providing detailed information about reaction mechanisms, this service can help researchers better understand the underlying science behind CO2 reduction reactions.

Technical Support

CO2RR Catalytic Reaction Calculation

  • Density Functional Theory (DFT): This method is used to calculate the electronic structure of molecules and materials.
  • Molecular dynamics simulation: This method is used to simulate the behavior of large systems over time.
  • Kinetic modeling: This method is used to predict the incidence of a particular reaction under various conditions.
  • Gaussian: A popular DFT package that is widely used in computational chemistry.
  • LAMMPS: A widely used molecular dynamics simulation package.


  • Results of catalyst screening studies
  • Detailed analysis of the reaction mechanism, including information on intermediate species and transition states.
  • Prediction of reaction kinetics under various conditions, including temperature, pressure, and reactant concentration.

Our Advantages

  • Experienced team of computational experts with extensive knowledge of CO2RR catalysis
  • State-of-the-art algorithms and software for accurate and reliable calculations
  • Flexible and customizable services to meet specific research needs

Algorithms and Software

  • Molecular dynamics simulation packages, such as LAMMPS and GROMACS.
  • Kinetic modeling packages, such as Cantera and Chemkin.

Why Choose Us?

At CD ComputaBio, we are committed to providing our clients with CO2RR catalytic reaction calculation services. Our expertise, diverse software, customized solutions and timely delivery make us a trusted partner in research projects. Contact us today to learn more about our services and how we can help you with your research.

* For Research Use Only.