TY - JOUR
T1 - Theoretical prediction of low-energy crystal structures and hydrogen storage energetics in Li2 NH
AU - Magyari-Köpe, B.
AU - Ozoliņš, V.
AU - Wolverton, C.
PY - 2006
Y1 - 2006
N2 - We illustrate a systematic search method for determining hydrogen atomic arrangements in the hydrogen storage material, Li2 NH. Our method relies on total-energy density-functional calculations, and yields a minimum-energy crystal structure for Li2 NH as well as several low-energy metastable structures. Linear-response calculated Born effective charges show strong ionic interactions between the Li and N-H dimers, while the bonding between the N and H has covalent character. Including vibrational contributions, our orthorhombic Pnma structure yields a hydrogen storage Li2 NH LiN H2 reaction enthalpy of 63.7 kJ mol H2 at T=0 K, and 74.8 kJ mol H2 at T=300 K, in good agreement with experimental reports of ∼66 kJ mol H2 for this reaction.
AB - We illustrate a systematic search method for determining hydrogen atomic arrangements in the hydrogen storage material, Li2 NH. Our method relies on total-energy density-functional calculations, and yields a minimum-energy crystal structure for Li2 NH as well as several low-energy metastable structures. Linear-response calculated Born effective charges show strong ionic interactions between the Li and N-H dimers, while the bonding between the N and H has covalent character. Including vibrational contributions, our orthorhombic Pnma structure yields a hydrogen storage Li2 NH LiN H2 reaction enthalpy of 63.7 kJ mol H2 at T=0 K, and 74.8 kJ mol H2 at T=300 K, in good agreement with experimental reports of ∼66 kJ mol H2 for this reaction.
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U2 - 10.1103/PhysRevB.73.220101
DO - 10.1103/PhysRevB.73.220101
M3 - Article
AN - SCOPUS:33744924864
SN - 1098-0121
VL - 73
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 22
M1 - 220101
ER -