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Exploring N-Rich Phases in LixNy Clusters for Hydrogen Storage at Nanoscale

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Bhattacharya,  Amrita
Theory, Fritz Haber Institute, Max Planck Society;

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1506.06566.pdf
(Preprint), 667KB

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Citation

Bhattacharya, A., & Bhattacharya, S. (2015). Exploring N-Rich Phases in LixNy Clusters for Hydrogen Storage at Nanoscale. The Journal of Physical Chemistry Letters, 6(18), 3726-3730. doi:10.1021/acs.jpclett.5b01435.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0028-97A2-3
Abstract
We have performed cascade genetic algorithm and ab initio atomistic thermodynamics under the framework of first-principles-based hybrid density functional theory to study the (meta-)stability of a wide range of LixNy clusters. We found that hybrid xc-functional is essential to address this problem as a local/semilocal functional simply fails even to predict a qualitative prediction. Most importantly, we find that though in bulk lithium nitride, the Li-rich phase, that is, Li3N, is the stable stoichiometry; in small LixNy clusters, N-rich phases are more stable at thermodynamic equilibrium. We further show that these N-rich clusters are promising hydrogen storage material because of their easy adsorption and desorption ability at respectively low (≤300 K) and moderately high temperature (≥600 K).