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Heterogeneous catalyst design by generative adversarial network and first-principles based microkinetics
Microkinetic analysis based on density functional theory (DFT) was combined with a generative adversarial network (GAN) to enable the artificial proposal of heterogeneous catalysts based on the DFT-calculated dataset. The approach was applied to the NH(3) formation reaction on Rh−Ru alloy surfaces a...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9270484/ https://www.ncbi.nlm.nih.gov/pubmed/35803991 http://dx.doi.org/10.1038/s41598-022-15586-9 |