Cargando…
PdAg/Ag(111) Surface Alloys: A Highly Efficient Catalyst of Oxygen Reduction Reaction
In this article, the behavior of various Pd ensembles on the PdAg(111) surfaces was systematically investigated for oxygen reduction reaction (ORR) intermediates using density functional theory (DFT) simulation. The Pd monomer on the PdAg(111) surface (with a Pd subsurface layer) has the best predic...
Autores principales: | , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9182455/ https://www.ncbi.nlm.nih.gov/pubmed/35683658 http://dx.doi.org/10.3390/nano12111802 |
_version_ | 1784724039821950976 |
---|---|
author | Hua, Minghao Tian, Xuelei Li, Shuo Lin, Xiaohang |
author_facet | Hua, Minghao Tian, Xuelei Li, Shuo Lin, Xiaohang |
author_sort | Hua, Minghao |
collection | PubMed |
description | In this article, the behavior of various Pd ensembles on the PdAg(111) surfaces was systematically investigated for oxygen reduction reaction (ORR) intermediates using density functional theory (DFT) simulation. The Pd monomer on the PdAg(111) surface (with a Pd subsurface layer) has the best predicted performance, with a higher limiting potential (0.82 V) than Pt(111) (0.80 V). It could be explained by the subsurface coordination, which was also proven by the analysis of electronic properties. In this case, it is necessary to consider the influence of the near-surface layers when modeling the single-atom alloy (SAA) catalyst processes. Another important advantage of PdAg SAA is that atomic-dispersed Pd as adsorption sites can significantly improve the resistance to CO poisoning. Furthermore, by adjusting the Pd ensembles on the catalyst surface, an exciting ORR catalyst combination with predicted activity and high tolerance to CO poisoning can be designed. |
format | Online Article Text |
id | pubmed-9182455 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-91824552022-06-10 PdAg/Ag(111) Surface Alloys: A Highly Efficient Catalyst of Oxygen Reduction Reaction Hua, Minghao Tian, Xuelei Li, Shuo Lin, Xiaohang Nanomaterials (Basel) Article In this article, the behavior of various Pd ensembles on the PdAg(111) surfaces was systematically investigated for oxygen reduction reaction (ORR) intermediates using density functional theory (DFT) simulation. The Pd monomer on the PdAg(111) surface (with a Pd subsurface layer) has the best predicted performance, with a higher limiting potential (0.82 V) than Pt(111) (0.80 V). It could be explained by the subsurface coordination, which was also proven by the analysis of electronic properties. In this case, it is necessary to consider the influence of the near-surface layers when modeling the single-atom alloy (SAA) catalyst processes. Another important advantage of PdAg SAA is that atomic-dispersed Pd as adsorption sites can significantly improve the resistance to CO poisoning. Furthermore, by adjusting the Pd ensembles on the catalyst surface, an exciting ORR catalyst combination with predicted activity and high tolerance to CO poisoning can be designed. MDPI 2022-05-25 /pmc/articles/PMC9182455/ /pubmed/35683658 http://dx.doi.org/10.3390/nano12111802 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Hua, Minghao Tian, Xuelei Li, Shuo Lin, Xiaohang PdAg/Ag(111) Surface Alloys: A Highly Efficient Catalyst of Oxygen Reduction Reaction |
title | PdAg/Ag(111) Surface Alloys: A Highly Efficient Catalyst of Oxygen Reduction Reaction |
title_full | PdAg/Ag(111) Surface Alloys: A Highly Efficient Catalyst of Oxygen Reduction Reaction |
title_fullStr | PdAg/Ag(111) Surface Alloys: A Highly Efficient Catalyst of Oxygen Reduction Reaction |
title_full_unstemmed | PdAg/Ag(111) Surface Alloys: A Highly Efficient Catalyst of Oxygen Reduction Reaction |
title_short | PdAg/Ag(111) Surface Alloys: A Highly Efficient Catalyst of Oxygen Reduction Reaction |
title_sort | pdag/ag(111) surface alloys: a highly efficient catalyst of oxygen reduction reaction |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9182455/ https://www.ncbi.nlm.nih.gov/pubmed/35683658 http://dx.doi.org/10.3390/nano12111802 |
work_keys_str_mv | AT huaminghao pdagag111surfacealloysahighlyefficientcatalystofoxygenreductionreaction AT tianxuelei pdagag111surfacealloysahighlyefficientcatalystofoxygenreductionreaction AT lishuo pdagag111surfacealloysahighlyefficientcatalystofoxygenreductionreaction AT linxiaohang pdagag111surfacealloysahighlyefficientcatalystofoxygenreductionreaction |