Machine Learning-Assisted DFT Screening of Nitrogen-Doped Graphene Diatomic Catalysts for Nitrogen Reduction Reaction

This research seeks to investigate extremely efficient catalysts for the nitrogen reduction process (NRR), utilizing machine learning (ML)-aided density functional theory (DFT) computations. Specifically, we investigate dual transition metal atoms anchored on hexagonal nitrogen-doped graphene (TM<...

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Asıl Yazarlar: Xiulin Wang, Suofu Nie, Huichao Yao, Sida Wu, Yanze Li, Junli Feng, Yiyan Sui, Yuqing Zhang, Xinwei Wang, Xiuxia Zhang
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: MDPI AG 2025-10-01
Seri Bilgileri:Molecules
Konular:
dual-atom catalysts
machine learning screening
nitrogen-doped graphene
nitrogen reduction reaction
density functional theory calculation
Online Erişim:https://www.mdpi.com/1420-3049/30/20/4131
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