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Theoretical predictions for hexagonal BN based nanomaterials as electrocatalysts for the oxygen reduction reaction

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Title: Theoretical predictions for hexagonal BN based nanomaterials as electrocatalysts for the oxygen reduction reaction
Authors: Lyalin, Andrey Browse this author
Nakayama, Akira Browse this author →KAKEN DB
Uosaki, Kohei Browse this author →KAKEN DB
Taketsugu, Tetsuya Browse this author →KAKEN DB
Issue Date: 28-Feb-2013
Publisher: Royal Society of Chemistry
Journal Title: Physical Chemistry Chemical Physics
Volume: 15
Issue: 8
Start Page: 2809
End Page: 2820
Publisher DOI: 10.1039/c2cp42907a
PMID: 23338859
Abstract: The catalytic activity for oxygen reduction reaction (ORR) of the pristine and defected hexagonal boron nitride (h-BN) monolayer and H-terminated nanoribbon have been studied theoretically using density functional theory. It is demonstrated that inert h-BN monolayer can be functionalized and become catalytically active by nitrogen doping. It is shown that the energetics of adsorption of O2, O, OH, OOH, and H2O on N atom impurity in h-BN monolayer (N_[B]@h-BN) is quite similar to that known for 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 N-doped h-BN monolayer can demonstrate catalytic properties for the ORR under condition that the electron transport to the catalytically active center is provided.
Rights: Phys. Chem. Chem. Phys., 2013,15, 2809-2820 - Reproduced by permission of the PCCP Owner Societies
Type: article (author version)
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: Andrey Lyalin

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