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:
Our methods have been extensively tested, validated, and benchmarked against experimental data to ensure that our results are highly accurate and reliable.
We offer a full range of catalytic performance calculations, including:
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.
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.
CD ComputaBio can calculate systems including but not limited to: crystalline, amorphous, 2D materials, surfaces, interfaces, solids, etc.
Our catalytic performance calculation service has a wide range of applications, including:
USPEX, Materials Studio, VASP, Amber and Gaussian.
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.