Aluminum-doped silicon nanocage and boron-doped carbon nanocage as catalysts to oxygen reduction reaction (ORR): a computational investigation
Document Type
Article
Publication Date
6-1-2020
Abstract
The catalytic activity of Al-Si-78 and B-C-60 for ORR in acidic situation is investigated. The possible paths of studied mechanism on Al-Si-78 and B-C-60 are examined and the optimal reaction pathways are proposed. The Al-Si-78 and B-C-60 are catalyzed the ORR through three possible pathways. The obtained over potential on Al-Si-78 and B-C-60 as catalyst are lower than Pt-catalysts. The Al-Surface-*OH and B-Surface-*OH creations are rate-determining steps on surfaces of catalysts and their increment E-a are 29.0 kJ/mol and 30.9 kJ/mol. Finally, Al-Si-78 and B-C-60 can be considered as efficient catalysts for ORR.
Keywords
ORR, Nanocage, DFT, Fullerene, Aluminum, Surface
Divisions
GEOLOGY
Publication Title
Ionics
Volume
26
Issue
6
Publisher
Springer Verlag (Germany)
Publisher Location
TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY