Aluminum-doped silicon nanocage and boron-doped carbon nanocage as catalysts to oxygen reduction reaction (ORR): a computational investigation

Aluminum-doped silicon nanocage and boron-doped carbon nanocage as catalysts to oxygen reduction reaction (ORR): a computational investigation

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 ob...

Full description

Saved in:
Bibliographic Details
Main Authors: Ashraf, Muhammad Aqeel, Liu, Zhenling, Zhang, Dangquan, Najafi, Meysam
Format: Article
Published: Springer Verlag (Germany) 2020
Subjects:
QC Physics
QD Chemistry
Online Access:http://eprints.um.edu.my/36630/
Tags: Add Tag
No Tags, Be the first to tag this record!
Institution: Universiti Malaya
id my.um.eprints.36630
record_format eprints
spelling my.um.eprints.366302024-06-26T01:47:49Z http://eprints.um.edu.my/36630/ Aluminum-doped silicon nanocage and boron-doped carbon nanocage as catalysts to oxygen reduction reaction (ORR): a computational investigation Ashraf, Muhammad Aqeel Liu, Zhenling Zhang, Dangquan Najafi, Meysam QC Physics QD Chemistry 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. Springer Verlag (Germany) 2020-06 Article PeerReviewed Ashraf, Muhammad Aqeel and Liu, Zhenling and Zhang, Dangquan and Najafi, Meysam (2020) Aluminum-doped silicon nanocage and boron-doped carbon nanocage as catalysts to oxygen reduction reaction (ORR): a computational investigation. Ionics, 26 (6). pp. 3085-3090. ISSN 0947-7047, DOI https://doi.org/10.1007/s11581-020-03450-7 <https://doi.org/10.1007/s11581-020-03450-7>. 10.1007/s11581-020-03450-7
institution Universiti Malaya
building UM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaya
content_source UM Research Repository
url_provider http://eprints.um.edu.my/
topic QC Physics
QD Chemistry
spellingShingle QC Physics
QD Chemistry
Ashraf, Muhammad Aqeel
Liu, Zhenling
Zhang, Dangquan
Najafi, Meysam
Aluminum-doped silicon nanocage and boron-doped carbon nanocage as catalysts to oxygen reduction reaction (ORR): a computational investigation
description 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.
format Article
author Ashraf, Muhammad Aqeel
Liu, Zhenling
Zhang, Dangquan
Najafi, Meysam
author_facet Ashraf, Muhammad Aqeel
Liu, Zhenling
Zhang, Dangquan
Najafi, Meysam
author_sort Ashraf, Muhammad Aqeel
title Aluminum-doped silicon nanocage and boron-doped carbon nanocage as catalysts to oxygen reduction reaction (ORR): a computational investigation
title_short Aluminum-doped silicon nanocage and boron-doped carbon nanocage as catalysts to oxygen reduction reaction (ORR): a computational investigation
title_full Aluminum-doped silicon nanocage and boron-doped carbon nanocage as catalysts to oxygen reduction reaction (ORR): a computational investigation
title_fullStr Aluminum-doped silicon nanocage and boron-doped carbon nanocage as catalysts to oxygen reduction reaction (ORR): a computational investigation
title_full_unstemmed Aluminum-doped silicon nanocage and boron-doped carbon nanocage as catalysts to oxygen reduction reaction (ORR): a computational investigation
title_sort aluminum-doped silicon nanocage and boron-doped carbon nanocage as catalysts to oxygen reduction reaction (orr): a computational investigation
publisher Springer Verlag (Germany)
publishDate 2020
url http://eprints.um.edu.my/36630/
_version_ 1805881099326324736

Similar Items