HER Catalytic Reaction Calculation

The HER Catalytic Reaction Calculation Service provides first-principles calculations for hydrogen evolution reaction (HER) catalytic materials. Our service uses advanced computational methods to predict the activity and selectivity of HER catalysts, helping researchers to design novel materials with better performance and efficiency. CD ComputaBio is a leading computational chemistry service provider that offers reliable and efficient HER Catalytic Reaction Calculation services.


  • Our services use density flooding theory (DFT) as the main theoretical framework to simulate the electronic structure and thermodynamic properties of materials.
  • We also utilize various computational tools and techniques such as molecular dynamics simulations, surface platelet models, and electrochemical calculations to accurately model the complex interfacial processes involved in HER catalysis.

Services Items

HER Catalytic Reaction Calculation


  • Submit a request and provide detailed information about your project, including target materials and desired results.
  • Our team will review your request and provide a quote and timeline.
  • Once an agreement is reached, we will perform calculations and deliver results in a timely manner.
  • We will also provide post-analytical support to help you interpret and apply the results of your study.

Systems Available

We can calculate HER catalytic activity for a variety of materials including, but not limited to: metals, alloys, metal oxides, sulfides, nitrides, phosphides, carbides, and carbon-based materials.


  • Results of electronic structure and thermodynamic characterization of catalyst materials
  • Results of catalyst activity and selectivity prediction
  • Results of reaction mechanism analysis
  • Recommendations for catalyst performance improvement
  • Post-analysis support and consultation


  • Our services help researchers and industry design and optimize HER catalysts for renewable energy production, fuel cells, water separation, and other electrochemical devices.
  • The predicted activity and selectivity of catalysts can guide the experimental synthesis of new materials with enhanced HER performance.

Our Advantages

  • Experienced team of computational experts with extensive knowledge of HER catalysis
  • State-of-the-art algorithms and software for accurate and reliable calculations
  • Flexible and customizable services to meet specific research needs
  • Fast turnaround time and timely delivery of results
  • Affordable pricing and high-quality service

Algorithms and Software

We use a variety of software packages, including VASP, Quantum ESPRESSO, GROMACS, and LAMMPS, to perform our calculations. Our team is also proficient in implementing custom codes and scripts for specific research projects.

Why Choose Us?

At CD ComputaBio, we are committed to providing our clients with HER 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.