Strategies for computational design and discovery of two-dimensional transition-metal-free materials for electro-catalysis applications

In this perspective, we review two new strategies for computational design and discovery of two-dimensional (2D) transition-metal (TM) free electro-catalysts for the oxygen reduction reaction (ORR) and the nitrogen reduction reaction (NRR). The "2D binary compound" strategy for designing O...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2019, Vol.21 (46), p.25535-25547
Hauptverfasser:	Dong, Huilong, Ji, Yujin, Ding, Lifeng, Li, Youyong
Format:	Artikel
Sprache:	eng
Schlagworte:	Catalysis Catalysts Computer simulation Oxygen reduction reactions Reaction intermediates Transition metals
Online-Zugang:	Volltext
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