Open AccessFirst-principles study of NaMgH3 by fluorine anion doping for hydrogen storage
Author(s) -
Xue-lian Niu,
Deng Yu-Fu,
Lin Xue
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.7317
Subject(s) - hydrogen storage , dehydrogenation , hydride , pseudopotential , density functional theory , gravimetric analysis , enthalpy , materials science , hydrogen , chemistry , standard enthalpy change of formation , doping , ion , thermodynamics , inorganic chemistry , computational chemistry , organic chemistry , atomic physics , catalysis , physics , optoelectronics
The chemical hydride NaMgH3 is considered to be a promising candidate for hydrogen storage materials with its high hydrogen gravimetric and volumetric densities. The mechanism of the improved dehydrogenating properties of NaMgH3 doped by F anion was investigated using plane-wave pseudopotential PW-PP approach based on the density functional theory DFT. Computational results show that the formation enthalpy and reaction enthalpy of the hydride decrease drastically with the substitution of F for H. This results in a favorable thermodynamic modification, and facilitates the dehydrogenation reaction of the hydrides.