First-principles molecular dynamics simulation of O2 reduction on nitrogen-doped carbon
Тип публикации: Journal Article
Дата публикации: 2009-10-01
scimago Q1
wos Q1
white level БС1
SJR: 1.31
CiteScore: 13.4
Impact factor: 6.9
ISSN: 01694332, 18735584
Surfaces, Coatings and Films
General Chemistry
General Physics and Astronomy
Condensed Matter Physics
Surfaces and Interfaces
Краткое описание
Density-functional calculations were performed to examine oxygen reduction reactions (ORRs) on N-doped graphene sheets. We found that O2 adsorption becomes energetically favorable as the number of N around a C C bond increases. Pathways for both 4e− and 2e− reductions were identified. The possibility of O poisoning was suggested after calculating the reversible potential of each reduction step.
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ГОСТ
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Okamoto Y. First-principles molecular dynamics simulation of O2 reduction on nitrogen-doped carbon // Applied Surface Science. 2009. Vol. 256. No. 1. pp. 335-341.
ГОСТ со всеми авторами (до 50)
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Okamoto Y. First-principles molecular dynamics simulation of O2 reduction on nitrogen-doped carbon // Applied Surface Science. 2009. Vol. 256. No. 1. pp. 335-341.
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RIS
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TY - JOUR
DO - 10.1016/j.apsusc.2009.08.027
UR - https://doi.org/10.1016/j.apsusc.2009.08.027
TI - First-principles molecular dynamics simulation of O2 reduction on nitrogen-doped carbon
T2 - Applied Surface Science
AU - Okamoto, Yasuharu
PY - 2009
DA - 2009/10/01
PB - Elsevier
SP - 335-341
IS - 1
VL - 256
SN - 0169-4332
SN - 1873-5584
ER -
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@article{2009_Okamoto,
author = {Yasuharu Okamoto},
title = {First-principles molecular dynamics simulation of O2 reduction on nitrogen-doped carbon},
journal = {Applied Surface Science},
year = {2009},
volume = {256},
publisher = {Elsevier},
month = {oct},
url = {https://doi.org/10.1016/j.apsusc.2009.08.027},
number = {1},
pages = {335--341},
doi = {10.1016/j.apsusc.2009.08.027}
}
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MLA
Скопировать
Okamoto, Yasuharu. “First-principles molecular dynamics simulation of O2 reduction on nitrogen-doped carbon.” Applied Surface Science, vol. 256, no. 1, Oct. 2009, pp. 335-341. https://doi.org/10.1016/j.apsusc.2009.08.027.
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