2024-03-29T13:11:33Zhttps://eprints.lib.hokudai.ac.jp/dspace-oai/requestoai:eprints.lib.hokudai.ac.jp:2115/727102022-11-17T02:08:08Zhdl_2115_20039hdl_2115_116Oxygen Reduction Reaction Catalyzed by Small Gold Cluster on h-BN/Au(111) SupportLyalin, AndreyUosaki, KoheiTaketsugu, TetsuyaBoron nitrideGold nanocatalysisOxygen reduction reactionInterface effects430The 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 Au-8 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.SpringerJournal Articleapplication/pdfhttp://hdl.handle.net/2115/72710https://eprints.lib.hokudai.ac.jp/dspace/bitstream/2115/72710/1/lyalin-Au8_v2.pdf1868-25291868-5994Electrocatalysis921821882018-03enginfo:doi/10.1007/s12678-017-0395-5The final publication is available at link.springer.com.author