Hydrogen as promoter and inhibitor of superionicity: A case study on Li-N-H systems

Andreas Blomqvist, C. Moysés Araújo, Ralph H. Scheicher, Pornjuk Srepusharawoot, Wen Li, Ping Chen, and Rajeev Ahuja
Phys. Rev. B 82, 024304 – Published 26 July 2010

Abstract

Materials which possess a high lithium ion conductivity are very attractive for battery and fuel cell applications. Hydrogenation of the fast-ion conductor lithium nitride (Li3N) leads to the formation of lithium imide (Li2NH) and subsequently of lithium amide (LiNH2). Using ab initio molecular dynamics simulations, we carried out a comparative study of the Li diffusion in these three systems. The results demonstrate that hydrogen can work as both promoter and inhibitor of Li mobility, with the lowest transition temperature to the superionic state occurring in Li2NH. Furthermore, we show that the creation of Li vacancies strongly affects Li diffusion in Li3N, but not so in Li2NH. Finally, we explain our findings with the help of a simple model.

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  • Received 18 March 2010

DOI:https://doi.org/10.1103/PhysRevB.82.024304

©2010 American Physical Society

Authors & Affiliations

Andreas Blomqvist1, C. Moysés Araújo1,2, Ralph H. Scheicher1, Pornjuk Srepusharawoot1,3, Wen Li5, Ping Chen4,5,6, and Rajeev Ahuja1,2,*

  • 1Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala, Sweden
  • 2Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), SE-100 44 Stockholm, Sweden
  • 3Department of Physics, Faculty of Science, Khon Kaen University, 40002 Khon Kaen, Thailand
  • 4Dalian Institute of Chemical Physics, Dalian 116023, People’s Republic of China
  • 5Department of Physics, National University of Singapore, 117542 Singapore, Singapore
  • 6Department of Chemistry, National University of Singapore, 117543 Singapore, Singapore

  • *Corresponding author; rajeev.ahuja@fysik.uu.se

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Issue

Vol. 82, Iss. 2 — 1 July 2010

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