What Are Some Practical Applications of Pymatgen in Catalysis?
Practical applications of Pymatgen in catalysis include:
Catalyst Design: Identifying and optimizing new materials for improved catalytic performance. Reaction Mechanism Study: Analyzing reaction pathways and identifying intermediates and transition states. Surface Reconstruction: Modeling and simulating realistic surface structures for heterogeneous catalysis. Thermodynamic Analysis: Calculating energies and thermodynamic properties of catalytic systems.
