Oxygen Reduction Reaction Catalyzed by Small Gold Cluster on h-BN/Au(111) Support View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2018-03

AUTHORS

Andrey Lyalin, Kohei Uosaki, Tetsuya Taketsugu

ABSTRACT

The catalytic activity for the oxygen reduction reaction (ORR) of a hexagonal boron nitride (h-BN) monolayer deposited on a Au(111) surface and decorated by a small planar Au8 cluster has been studied theoretically using density-functional theory. It is shown that gold nanoparticles (Au-NP) deposited on the h-BN/Au(111) surface can provide catalytically active sites for effective ORR at the perimeter interface with the support. Stabilization of oxygen at the perimeter interface between Au-NP and h-BN/Au(111) support promotes OOH* dissociation opening effective 4-electron pathway of ORR with formation of H2O. It is suggested that increase in the perimeter interface area between the supported Au-NP and the surface would result in increase of the ORR activity. Such increase in the perimeter interface area can be achieved by decreasing the size of Au-NP. Our calculations demonstrate the principal ability to functionalize inert materials such as stand-alone h-BN monolayer or Au surface for the ORR and open new way to design effective Pt-free catalysts for fuel cell technology. Graphical Abstract? ? More... »

PAGES

182-188

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s12678-017-0395-5

DOI

http://dx.doi.org/10.1007/s12678-017-0395-5

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1086106944


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