ORR (oxygen reduction reaction) is an important electrochemical process that is the basis for many energy production and storage technologies, such as fuel cells, metal-air cells, and supercapacitors. The ability to calculate the catalytic activity of ORR reactions provides valuable insight into the design of more efficient and sustainable energy systems. First-principles calculations can accurately predict the ORR activity of catalysts under a variety of conditions, making them a powerful tool for materials discovery and optimization. CD ComputaBio provides ORR catalytic reaction calculations using a first-principles approach.

Methods

To simulate the ORR process, we typically use periodic boundary conditions to model the surface of the catalyst and the surrounding solvent molecules. We then apply the crawling image nudge elastic band (CI-NEB) method to calculate the reaction pathways and activation energy barriers. This method calculates the most likely reaction pathway by optimizing the intermediate structure and the saddle points along the reaction coordinates.

Services Items

Our ORR catalytic reaction calculation services include the following service offerings:

• Catalyst Screening: We investigate the ORR activity of various catalyst materials to identify the most promising candidates for experimental validation.
• Catalyst optimization: We optimize the atomic structure and composition of catalysts to improve their ORR activity.
• Mechanism elucidation: We perform a detailed analysis of the reaction mechanism, including the most likely reaction pathways, intermediate structures and activation energy barriers.
• Reaction kinetics: We calculate the rate constants of ORR processes to predict catalyst performance under different operating conditions.

Procedure

• Preparation: We use appropriate software tools to prepare the initial atomic structure of the catalyst and surrounding solvent molecules.
• Calculation: We perform first-principles DFT simulations using state-of-the-art software and algorithms to calculate the ORR activity of the catalyst.
• Analysis: We analyze the simulation results to determine the most likely reaction pathways, intermediate structures and activation energy barriers.
• Reporting: We provide a detailed report summarizing the simulation results, including recommendations for catalyst optimization and experimental validation.

Systems Available

CD ComputaBio has state-of-the-art computing resources to perform calculations for ORR catalytic reactions. We use high-performance computing clusters with multiple CPU and GPU nodes that allow us to efficiently perform large-scale simulations.

Deliverables

• Optimized Catalyst Structures: Optimized atomic structures of catalysts, with emphasis on changes that improve their ORR activity.
• Kinetic Data: Rate constants for ORR processes to predict catalyst performance under different operating conditions.
• Catalyst Screening Results: A list of the most promising catalyst materials based on ORR activity.

Applications

• Fuel Cells: ORR is a key process in fuel cells, and accurate prediction of catalytic activity can help design more efficient and durable fuel cells.
• Metal-Air Cells: ORR occurs at the air electrode of metal-air cells, and improved ORR activity can lead to higher energy density and longer cell life.
• Supercapacitors: ORR also plays a role in supercapacitors, and optimizing the catalyst can improve their energy storage capacity.

Algorithms and Software

We use various DFT packages including VASP, Quantum Espresso and GPAW. We also use the CI-NEB method to calculate reaction pathways and activation energy barriers.

Why Choose Us?

CD ComputaBio has extensive experience in a wide range of areas related to computational chemistry, especially in first-principles calculations. In addition, we are also well versed in molecular dynamics simulations and quantum chemistry services. Our team has worked on projects ranging from small molecule reactions to large-scale catalytic processes, and we have a proven track record of delivering accurate and reliable results.