Deep Learning-Assisted Investigation of Electric Field–Dipole Effects on Catalytic Ammonia Synthesis

[Image: see text] External electric fields can modify binding energies of reactive surface species and enhance catalytic performance of heterogeneously catalyzed reactions. In this work, we used density functional theory (DFT) calculations—assisted and accelerated by a deep learning algorithm—to inv...

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Detalles Bibliográficos
Autores principales: Wan, Mingyu, Yue, Han, Notarangelo, Jaime, Liu, Hongfu, Che, Fanglin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9241008/
https://www.ncbi.nlm.nih.gov/pubmed/35783174
http://dx.doi.org/10.1021/jacsau.2c00003

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