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Noble metal supported hexagonal boron nitride for the oxygen reduction reaction: a DFT study

Discovering active, stable and cost-effective catalysts for the oxygen reduction reaction (ORR) is of utmost interest for commercialization of fuel cells. Scarce and expensive noble metals such as Pt and Pd are the state-of-the-art active ORR catalysts but suffer from low stability against CO poison...

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Autores principales: Back, Seoin, Siahrostami, Samira
Formato: Online Artículo Texto
Lenguaje:English
Publicado: RSC 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9473273/
https://www.ncbi.nlm.nih.gov/pubmed/36132475
http://dx.doi.org/10.1039/c8na00059j
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author Back, Seoin
Siahrostami, Samira
author_facet Back, Seoin
Siahrostami, Samira
author_sort Back, Seoin
collection PubMed
description Discovering active, stable and cost-effective catalysts for the oxygen reduction reaction (ORR) is of utmost interest for commercialization of fuel cells. Scarce and expensive noble metals such as Pt and Pd are the state-of-the-art active ORR catalysts but suffer from low stability against CO poisoning. Hexagonal boron nitride (h-BN) is a particularly attractive material due to its low cost and stability; however, it suffers from intrinsic low activity toward the ORR in the pristine form as a result of its inherently low conductivity with a large band gap of ∼5.5 electron volts. During the past few years, several strategies such as using metal supports, metal doping and atomic vacancies have been reported to significantly increase the conductivity, thereby promoting the ORR activity. Herein we use density functional theory calculations to systematically study these strategies for activating inert h-BN and further examine the stability against CO poisoning. We show that noble metals, such as Ag, Pd, and Pt, require boron (B) or nitrogen (N) vacancies to reasonably activate h-BN toward the ORR. For example, Pd supported h-BN with B-vacancies exhibits significantly high ORR activity. All three examined metal supported h-BNs are predicted to be stable against CO poisoning. These results demonstrate that supporting h-BN on noble metals is a promising strategy to increase the stability against CO poisoning while maintaining high ORR activity.
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spelling pubmed-94732732022-09-20 Noble metal supported hexagonal boron nitride for the oxygen reduction reaction: a DFT study Back, Seoin Siahrostami, Samira Nanoscale Adv Chemistry Discovering active, stable and cost-effective catalysts for the oxygen reduction reaction (ORR) is of utmost interest for commercialization of fuel cells. Scarce and expensive noble metals such as Pt and Pd are the state-of-the-art active ORR catalysts but suffer from low stability against CO poisoning. Hexagonal boron nitride (h-BN) is a particularly attractive material due to its low cost and stability; however, it suffers from intrinsic low activity toward the ORR in the pristine form as a result of its inherently low conductivity with a large band gap of ∼5.5 electron volts. During the past few years, several strategies such as using metal supports, metal doping and atomic vacancies have been reported to significantly increase the conductivity, thereby promoting the ORR activity. Herein we use density functional theory calculations to systematically study these strategies for activating inert h-BN and further examine the stability against CO poisoning. We show that noble metals, such as Ag, Pd, and Pt, require boron (B) or nitrogen (N) vacancies to reasonably activate h-BN toward the ORR. For example, Pd supported h-BN with B-vacancies exhibits significantly high ORR activity. All three examined metal supported h-BNs are predicted to be stable against CO poisoning. These results demonstrate that supporting h-BN on noble metals is a promising strategy to increase the stability against CO poisoning while maintaining high ORR activity. RSC 2018-10-26 /pmc/articles/PMC9473273/ /pubmed/36132475 http://dx.doi.org/10.1039/c8na00059j Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Back, Seoin
Siahrostami, Samira
Noble metal supported hexagonal boron nitride for the oxygen reduction reaction: a DFT study
title Noble metal supported hexagonal boron nitride for the oxygen reduction reaction: a DFT study
title_full Noble metal supported hexagonal boron nitride for the oxygen reduction reaction: a DFT study
title_fullStr Noble metal supported hexagonal boron nitride for the oxygen reduction reaction: a DFT study
title_full_unstemmed Noble metal supported hexagonal boron nitride for the oxygen reduction reaction: a DFT study
title_short Noble metal supported hexagonal boron nitride for the oxygen reduction reaction: a DFT study
title_sort noble metal supported hexagonal boron nitride for the oxygen reduction reaction: a dft study
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9473273/
https://www.ncbi.nlm.nih.gov/pubmed/36132475
http://dx.doi.org/10.1039/c8na00059j
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