Efficient catalyst screening using graph neural networks to predict strain effects on adsorption energy

Small-molecule adsorption energies correlate with energy barriers of catalyzed intermediate reaction steps, determining the dominant microkinetic mechanism. Straining the catalyst can alter adsorption energies and break scaling relationships that inhibit reaction engineering, but identifying desirab...

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Detalles Bibliográficos
Autores principales: Price, Christopher C., Singh, Akash, Frey, Nathan C., Shenoy, Vivek B.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Association for the Advancement of Science 2022
Materias:
Physical and Materials Sciences
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9683700/
https://www.ncbi.nlm.nih.gov/pubmed/36417537
http://dx.doi.org/10.1126/sciadv.abq5944

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9683700/
https://www.ncbi.nlm.nih.gov/pubmed/36417537
http://dx.doi.org/10.1126/sciadv.abq5944

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