Adsorption Energy Calculation

The adsorption of a molecule to a solid surface is a general phenomenon in many processes, i.e., heterogeneous catalysis, gas sensors, molecular electronics, biomedical applications, and so on. The formation and breaking of chemical bonds are ubiquitous during the processes, whereas the adsorption energy is essential in determining the underlying mechanism. Adsorption is essential for many processes on surfaces; therefore, an accurate prediction of adsorption properties is demanded from both fundamental and technological points of view. CD ComputaBio is a leading computational chemistry service provider that offers reliable and efficient adsorption energy calculation services.


we adopted CASTEP code60 with ultrasoft pseudopotentials61 and Perdew−Burke−Ernzerhof (PBE) functional augmented with TSsurf method63 for all calculations. The TSsurf method has been demonstrated as a reliable method for describing the adsorption structures and the adsorption energies on metal surfaces with the experimental accuracy, because of the inclusion of the screened van der Waals (vdW) interactions.

Services Items

  • Preparation of the system

We first prepare the system by selecting the adsorbate molecule and the surface. We then optimize the structures using DFT to minimize the energy of the system.

  • Adsorption models Service

By determining that the three main factors controlling the adsorption energy are the chemistry and electronegativity of the surface atoms, the coordination of the active site, and the chemistry of the adsorbate, we provide different adsorption models for calculations and extend the models to intermetallic compounds and oxides.

  • Calculation of adsorption energy

We calculate the adsorption energy by comparing the energy of the adsorbed molecule with the energy of the isolated molecule. We use QM/MM and MD simulations to obtain reliable results.

Systems Available

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


  • Raw data
  • Result analysis
  • Detailed methods used for adsorption energy calculations
  • Relevant parameters and images
  • Optimized structures of adsorbent molecules and surfaces
  • Adsorption and binding energies
  • Analysis of adsorption behavior
  • Electronic properties of the system


  • Materials Science: We provide adsorption energy calculations for porous materials such as zeolites and metal organic frameworks (MOFs) to understand their gas adsorption behavior.
  • Catalysis: We provide adsorption energy calculations for catalysts to understand their activity and selectivity in different reactions.
  • Surface science: We provide adsorption energy calculations for surfaces, such as oxide surfaces, to understand their adsorption behavior.

Our Advantages

  • High-performance server
  • High-throughput energy band structure calculations facilitate your research.
  • Accurate prediction.
  • Timely delivery.
  • Quick calculation.
  • Reliable and efficient services
  • High-quality results
  • Experienced team of computational chemists

Algorithms and Software

USPEX, Materials Studio, VASP, Amber and Gaussian.

Why Choose Us?

CD ComputaBio's adsorption energy calculation service can reduce the cost of post-experiments. Each project needs to be evaluated before we can determine the appropriate analysis plan and price. We can keep up with popular and advanced topics in materials science. If you would like to know more about the service pricing or technical details, please feel free to contact us.


Gao W, Chen Y, Li B, et al. Determining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates. Nature communications, 2020, 11(1): 1196.

* For Research Use Only.