Adsorption mechanisms of lithium oxides (LixO2) on N-doped graphene: a density functional theory study with implications for lithium–air batteries

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• 作者：Ji Hye Lee ; Sung Gu Kang ; Il Tae Kim ; Soonchul Kwon…
• 关键词：Lithium–air batteries ; N ; doped graphene ; Oxygen reduction reaction ; Lithium oxides ; Density functional theory
• 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
• 出版年：2016
• 出版时间：March 2016
• 年：2016
• 卷：135
• 期：3
• 全文大小：2,446 KB
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• 作者单位：Ji Hye Lee (1)
  Sung Gu Kang (2)
  Il Tae Kim (3)
  Soonchul Kwon (4)
  Inwon Lee (5)
  Seung Geol Lee (1)
  
  1. Department of Organic Material Science and Engineering, Pusan National University, 2, Busandaehak-ro 63beon gil, Geumjeong-gu, Busan, 46241, Republic of Korea
  2. Office of Strategic Foresight, Korea Institute of S&T Evaluation and Planning (KISTEP), 68, Mabang-ro, Seocho-gu, Seoul, 06775, Republic of Korea
  3. Department of Chemical and Biological Engineering, Gachon University, Seongnam-si, Gyeonggi-do, 13120, Republic of Korea
  4. School of Urban, Architecture and Civil Engineering, Pusan National University, 2, Busandaehak-ro 63beon-gil, Geumjeong-gu, Busan, 46241, Republic of Korea
  5. Global Core Research Center for Ships and Offshore Plants (GCRC-SOP), Pusan National University, Busandaehak-ro 63beon-gil, Geumjeong-gu, Busan, 46241, Republic of Korea
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Theoretical and Computational Chemistry
  Inorganic Chemistry
  Organic Chemistry
  Physical Chemistry
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1432-2234

文摘

We utilized density functional theory (DFT) study to understand the adsorption mechanism of lithium oxides (Li_xO₂) onto N-doped graphene during oxygen reduction reaction (ORR) for lithium–air batteries. We systematically proposed two possible ORR pathways and examined various adsorption configurations in each system, including for the O₂ and Li ORR reactants and the LiO₂ and Li₂O₂ ORR products. The doping of the N atom into graphene was calculated to enhance the adsorption of O₂, but to attenuate the adsorption of Li, because of the repulsion between the electron-rich N-doped graphene and the electron-donating Li atom, and the attraction of this N-doped graphene for electronegative O₂. Nevertheless, since the adsorption of Li onto N-doped graphene (−1.001 to −0.503 eV) was still stronger than the adsorption of O₂ (−0.280 to −0.215 eV), Li should bind N-doped graphene first. Moreover, N-doped graphene was calculated to bind LiO₂ (−0.588 eV) more strongly than was pristine graphene (−0.450 eV). Additionally, the Li₂O₂ configuration that yielded the most stable adsorption on N-doped graphene was calculated to yield an adsorption energy of −0.642 eV, which is more favorable than that for pristine graphene (−0.630 eV). Overall, N-doped graphene was found to strengthen the adsorption of lithium oxides (Li_xO₂) and increase charge transfer to substantial levels.