ORCID Profile
0000-0002-7330-0317
Current Organisation
University of Tokyo
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Publisher: American Chemical Society (ACS)
Date: 28-04-2014
DOI: 10.1021/JA500393G
Abstract: Boron nitride (BN), which is an insulator with a wide band gap, supported on Au is theoretically suggested and experimentally proved to act as an electrocatalyst for oxygen reduction reaction (ORR). Density-functional theory calculations show that the band gap of a free h-BN monolayer is 4.6 eV but a slight protrusion of the unoccupied BN states toward the Fermi level is observed if BN is supported on Au(111) due to the BN-Au interaction. A theoretically predicted metastable configuration of O2 on h-BN/Au(111), which can serve as precursors for ORR, and free energy diagrams for ORR on h-BN/Au(111) via two- and four-electron pathways show that ORR to H2O2 is possible at this electrode. It is experimentally proved that overpotential for ORR at the gold electrode is significantly reduced by depositing BN nanosheets. No such effect is observed at the glassy carbon electrode, demonstrating the importance of BN-substrate interaction for h-BN to act as the ORR electrocatalyst. A possible role of the edge of the BN islands for ORR is also discussed.
Publisher: Royal Society of Chemistry (RSC)
Date: 2013
DOI: 10.1039/C2CP42907A
Abstract: The catalytic activity for the oxygen reduction reaction (ORR) of both the pristine and defect-possessing hexagonal boron nitride (h-BN) monolayer and H-terminated nanoribbon have been studied theoretically using density functional theory. It is demonstrated that an inert h-BN monolayer can be functionalized and become catalytically active by nitrogen doping. It is shown that the energetics of adsorption of O(2), O, OH, OOH, and H(2)O on N atom impurities in the h-BN monolayer (N(B)@h-BN) is quite similar to that known for a Pt(111) surface. The specific mechanism of destructive and cooperative adsorption of ORR intermediates on the surface point defects is discussed. It is demonstrated that accounting for entropy and zero-point energy (ZPE) corrections results in destabilization of the ORR intermediates adsorbed on N(B)@h-BN, while solvent effects lead to their stabilization. Therefore, entropy, ZPE and solvent effects partly cancel each other and have to be taken into account simultaneously. Analysis of the free energy changes along the ORR pathway allows us to suggest that a N-doped h-BN monolayer can demonstrate catalytic properties for the ORR under the condition that electron transport to the catalytically active center is provided.
Publisher: American Chemical Society (ACS)
Date: 07-10-2013
DOI: 10.1021/JP406751N
Publisher: Springer Science and Business Media LLC
Date: 25-02-2014
Publisher: The Electrochemical Society
Date: 2019
DOI: 10.1149/2.0551903JES
Publisher: American Chemical Society (ACS)
Date: 05-2018
Location: United States of America
No related grants have been discovered for Akira Nakayama.