The Role of Steps on Silver Nanoparticles in Electrocatalytic Oxygen Reduction
Hydrogen fuel cell technology is an essential component of a green economy. However, it is limited in practicality and affordability by the oxygen reduction reaction (ORR). Nanoscale silver particles have been proposed as a cost-effective solution to this problem. However, previous computational stu...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-05-01
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| Series: | Catalysts |
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| Online Access: | https://www.mdpi.com/2073-4344/12/6/576 |
| _version_ | 1797489099222810624 |
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| author | Jack Jon Hinsch Junxian Liu Jessica Jein White Yun Wang |
| author_facet | Jack Jon Hinsch Junxian Liu Jessica Jein White Yun Wang |
| author_sort | Jack Jon Hinsch |
| collection | DOAJ |
| description | Hydrogen fuel cell technology is an essential component of a green economy. However, it is limited in practicality and affordability by the oxygen reduction reaction (ORR). Nanoscale silver particles have been proposed as a cost-effective solution to this problem. However, previous computational studies focused on clean and flat surfaces. High-index surfaces can be used to model active steps presented in nanoparticles. Here, we used the stable stepped Ag(322) surface as a model to understand the ORR performance of steps on Ag nanoparticles. Our density functional theory (DFT) results demonstrate a small dissociation energy barrier for O<sub>2</sub> molecules on the Ag(322) surface, which can be ascribed to the existence of low-coordination number surface atoms. Consequently, the adsorption of OOH* led to the associative pathway becoming ineffective. Alternatively, the unusual dissociative mechanism is energetically favored on Ag(322) for ORR. Our findings reveal the importance of the coordination numbers of active sites for catalytic performance, which can further guide electrocatalysts’ design. |
| first_indexed | 2024-03-10T00:12:39Z |
| format | Article |
| id | doaj.art-fff5327a745341a6b60ee4d99cffdeb6 |
| institution | Directory Open Access Journal |
| issn | 2073-4344 |
| language | English |
| last_indexed | 2024-03-10T00:12:39Z |
| publishDate | 2022-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Catalysts |
| spelling | doaj.art-fff5327a745341a6b60ee4d99cffdeb62023-11-23T15:58:42ZengMDPI AGCatalysts2073-43442022-05-0112657610.3390/catal12060576The Role of Steps on Silver Nanoparticles in Electrocatalytic Oxygen ReductionJack Jon Hinsch0Junxian Liu1Jessica Jein White2Yun Wang3Centre for Catalysis and Clean Energy, School of Environment and Science, Griffith University, Gold Coast, QLD 4222, AustraliaCentre for Catalysis and Clean Energy, School of Environment and Science, Griffith University, Gold Coast, QLD 4222, AustraliaCentre for Catalysis and Clean Energy, School of Environment and Science, Griffith University, Gold Coast, QLD 4222, AustraliaCentre for Catalysis and Clean Energy, School of Environment and Science, Griffith University, Gold Coast, QLD 4222, AustraliaHydrogen fuel cell technology is an essential component of a green economy. However, it is limited in practicality and affordability by the oxygen reduction reaction (ORR). Nanoscale silver particles have been proposed as a cost-effective solution to this problem. However, previous computational studies focused on clean and flat surfaces. High-index surfaces can be used to model active steps presented in nanoparticles. Here, we used the stable stepped Ag(322) surface as a model to understand the ORR performance of steps on Ag nanoparticles. Our density functional theory (DFT) results demonstrate a small dissociation energy barrier for O<sub>2</sub> molecules on the Ag(322) surface, which can be ascribed to the existence of low-coordination number surface atoms. Consequently, the adsorption of OOH* led to the associative pathway becoming ineffective. Alternatively, the unusual dissociative mechanism is energetically favored on Ag(322) for ORR. Our findings reveal the importance of the coordination numbers of active sites for catalytic performance, which can further guide electrocatalysts’ design.https://www.mdpi.com/2073-4344/12/6/576oxygen reduction reactionnanoparticlesdensity functional theorydissociationhigh-Miller-index surface |
| spellingShingle | Jack Jon Hinsch Junxian Liu Jessica Jein White Yun Wang The Role of Steps on Silver Nanoparticles in Electrocatalytic Oxygen Reduction Catalysts oxygen reduction reaction nanoparticles density functional theory dissociation high-Miller-index surface |
| title | The Role of Steps on Silver Nanoparticles in Electrocatalytic Oxygen Reduction |
| title_full | The Role of Steps on Silver Nanoparticles in Electrocatalytic Oxygen Reduction |
| title_fullStr | The Role of Steps on Silver Nanoparticles in Electrocatalytic Oxygen Reduction |
| title_full_unstemmed | The Role of Steps on Silver Nanoparticles in Electrocatalytic Oxygen Reduction |
| title_short | The Role of Steps on Silver Nanoparticles in Electrocatalytic Oxygen Reduction |
| title_sort | role of steps on silver nanoparticles in electrocatalytic oxygen reduction |
| topic | oxygen reduction reaction nanoparticles density functional theory dissociation high-Miller-index surface |
| url | https://www.mdpi.com/2073-4344/12/6/576 |
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