Jan 2, 2016

Exploring N-Rich Phases in Li(x)N(y) Clusters for Hydrogen Storage at Nanoscale

The Journal of Physical Chemistry Letters
Amrita Bhattacharya, Saswata Bhattacharya

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 Li(x)N(y) 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 Li(x)N(y) 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).

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Mentioned in this Paper

Genetic Programming
Meta Analysis (Statistical Procedure)
Lithium Measurement
Adsorption
Potassium Ion
N-rich protein, Arabidopsis
CL-5 protein, human
Lithium antipsychotics
Small Molecule
Lithium

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