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Keywords = high-Miller-index surface

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13 pages, 3384 KB  
Article
The Role of Steps on Silver Nanoparticles in Electrocatalytic Oxygen Reduction
by Jack Jon Hinsch, Junxian Liu, Jessica Jein White and Yun Wang
Catalysts 2022, 12(6), 576; https://doi.org/10.3390/catal12060576 - 24 May 2022
Cited by 11 | Viewed by 3474
Abstract
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 [...] Read more.
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 O2 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. Full article
(This article belongs to the Special Issue Heterogeneous Electrocatalysis: Fundamentals and Applications)
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