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

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タイトル: Theoretical predictions for hexagonal BN based nanomaterials as electrocatalysts for the oxygen reduction reaction
著者: Lyalin, Andrey 著作を一覧する
Nakayama, Akira 著作を一覧する
Uosaki, Kohei 著作を一覧する
Taketsugu, Tetsuya 著作を一覧する
発行日: 2013年 2月28日
出版者: Royal Society of Chemistry
誌名: Physical Chemistry Chemical Physics
巻: 15
号: 8
開始ページ: 2809
終了ページ: 2820
出版社 DOI: 10.1039/c2cp42907a
抄録: 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
資料タイプ: article (author version)
出現コレクション:雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

提供者: Andrey Lyalin


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