Deutsch
 
Benutzerhandbuch Datenschutzhinweis Impressum Kontakt
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT

Freigegeben

Zeitschriftenartikel

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

MPG-Autoren
/persons/resource/persons84718

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

Externe Ressourcen
Es sind keine Externen Ressourcen verfügbar
Volltexte (frei zugänglich)

1506.06566.pdf
(Preprint), 667KB

Ergänzendes Material (frei zugänglich)
Es sind keine frei zugänglichen Ergänzenden Materialien verfügbar
Zitation

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.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0028-97A2-3
Zusammenfassung
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).