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Title: Hydrogen as promoter and inhibitor of superionicity: A case study on Li-N-H systems
Authors: Blomqvist, A.
Moysés Araújo, C.
Scheicher, R.H.
Srepusharawoot, P.
Li, W. 
Chen, P. 
Ahuja, R.
Issue Date: 26-Jul-2010
Citation: Blomqvist, A., Moysés Araújo, C., Scheicher, R.H., Srepusharawoot, P., Li, W., Chen, P., Ahuja, R. (2010-07-26). Hydrogen as promoter and inhibitor of superionicity: A case study on Li-N-H systems. Physical Review B - Condensed Matter and Materials Physics 82 (2) : -. ScholarBank@NUS Repository.
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 (Li3 N) leads to the formation of lithium imide (Li2 NH) 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 Li2 NH. Furthermore, we show that the creation of Li vacancies strongly affects Li diffusion in Li3 N, but not so in Li2 NH. Finally, we explain our findings with the help of a simple model. © 2010 The American Physical Society.
Source Title: Physical Review B - Condensed Matter and Materials Physics
ISSN: 10980121
DOI: 10.1103/PhysRevB.82.024304
Appears in Collections:Staff Publications

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