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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Association for the Advancement of Science
2022
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| Materias: | |
| 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 |