Advancements in computational approaches for rapid metal site discovery in carbon-based materials for electrocatalysis

Energy Adv., 2023, Advance Article
DOI: 10.1039/D3YA00321C, Review Article
Open Access Open Access
Somayeh Faraji, Zhiyu Wang, Paola Lopez-Rivera, Mingjie Liu
Computational approaches including quantum simulations, virtual high-throughput screening and machine learning accelerate the advance electrocatalysts discovery with proper accuracy and efficiency.
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