Structural and Electronic Descriptors of Catalytic Activity of Graphene‐Based Materials: First‐Principles Theoretical Analysis

Characteristic features of the d‐band in electronic structure of transition metals are quite effective as descriptors of their catalytic activity toward oxygen reduction reaction (ORR). With the promise of graphene‐based materials to replace precious metal catalysts, descriptors of their chemical ac...

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Veröffentlicht in:	Small (Weinheim an der Bergstrasse, Germany) Germany), 2018-03, Vol.14 (10), p.n/a
Hauptverfasser:	Sinthika, S., Waghmare, Umesh V., Thapa, Ranjit
Format:	Artikel
Sprache:	eng
Schlagworte:	adsorption Catalysis Catalytic activity Chemical activity descriptor DFT electrocatalysts Electron states Electronic structure Graphene Nanotechnology ORR Prediction models Transition metals
Online-Zugang:	Volltext
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