Computational Materials Science methods provide a "Virtual Materials Lab" to accelerate materials development.
Computational Materials Science methods provide a "Virtual Materials Lab" to accelerate materials development. Applications include catalysis development to understand how features such as catalyst composition, surface structure, and defects are related to catalytic activity. Chemical reaction mechanisms, kinetics, and energetics can be studied in order to link chemical structure with catalyst activity, and for the interpretation of spectroscopic data.
Computational approaches can be applied to heterogeneous and homogeneous catalysis systems, and high throughput simulation methods can be applied to rapidly screen catalysts of varying composition in order to identify the best candidates for lab testing.
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