Electronic structure, chemical bond and thermal stability of hydrogen absorber Li2MgN2H2

Wang, Qiang; Chen, YunGui; Wu, Chaoling; Tao, Mingda; Gai, Jing‐Gang

doi:10.1007/s11434-008-0570-4

Cited by 5 publications

(2 citation statements)

References 47 publications

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“…Chen et al studied the lowest total energy crystal structure of Li 2 MgN 2 H 2 [65] and the activation energies of the Li-Mg-N-H system with doped TiF 3 by the first principle calculation [66]. The properties of the TiF 3 doped Li-Mg-N-H system had a slight improvement in kinetics of desorption and elucidated a considerable modification in kinetics of rehydrogenation.…”

Section: Partial Substitution Of LI By Mgmentioning

confidence: 99%

Progress in improving thermodynamics and kinetics of new hydrogen storage materials

et al. 2011

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Hydrogen storage material has been much developed recently because of its potential for proton exchange membrane (PEM) fuel cell applications. A successful solid-state reversible storage material should meet the requirements of high storage capacity, suitable thermodynamic properties, and fast adsorption and desorption kinetics. Complex hydrides, including boron hydride and alanate, ammonia borane, metal organic frameworks (MOFs), covalent organic frameworks (COFs) and zeolitic imidazolate frameworks (ZIFs), are remarkable hydrogen storage materials because of their advantages of high energy density and safety. This feature article focuses mainly on the thermodynamics and kinetics of these hydrogen storage materials in the past few years.

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Section: Partial Substitution Of LI By Mgmentioning

confidence: 99%

Progress in improving thermodynamics and kinetics of new hydrogen storage materials

et al. 2011

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“…They illustrated a small decreased value of 81.45 kJ/mol with 2% mol TiF 3 additive. Furthermore, the crystal structure of the Ti ion on the (100) surface of Li 2 MgN 2 H 2 – was theoretically determined by a first principles approach. From the density of states (DOS) analysis, the N−H bonds were weakened by a Ti atom substituted by a Li atom, and this was further confirmed by the calculated energy of H vacancy formation in this compound.…”

Section: Introductionmentioning

confidence: 99%

Nature of Ti Species in the Li−Mg−N−H System for Hydrogen Storage: A Theoretical and Experimental Investigation

Wang

Chen

Niu

et al. 2009

Ind. Eng. Chem. Res.

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With the properties of the Li-Mg-N-H system improved by the doped Ti species, the activation energies of these systems were estimated by an Arrhenius plot, and this elucidated a slightly decreased value with doped TiF 3 . To explore the nature of Ti species in the Li-Mg-N-H system, the crystal structure of Li 2 MgN 2 H 2 with doped Ti was calculated and determined as Li 7 TiMg 4 (N 2 H 2 ) 4 by a first principle approach. As a result, the Li-N and N-H bonds in Li 7 TiMg 4 (N 2 H 2 ) 4 were markedly weakened, which were evaluated by the energies of Li/H vacancy formation. Moreover, the weakened Li-N bonds indicated a considerable improvement in hydrogen absorption of Li 2 MgN 2 H 2 with doped Ti, which was close to the experimental results. Otherwise, the weakened N-H bonds indicated a theoretical possibility that Li 2 MgN 2 H 2 could be destabilized for further hydrogen desorption at an elevated temperature.

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Effect of V doping on the electronic structure and hydrogen storage performance of the Li-Mg-N-H material

Zhang,

Yan,

Gong

et al. 2024

Computational Materials Science

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Electronic structure, chemical bond and thermal stability of hydrogen absorber Li2MgN2H2

Cited by 5 publications

References 47 publications

Progress in improving thermodynamics and kinetics of new hydrogen storage materials

Progress in improving thermodynamics and kinetics of new hydrogen storage materials

Nature of Ti Species in the Li−Mg−N−H System for Hydrogen Storage: A Theoretical and Experimental Investigation

Effect of V doping on the electronic structure and hydrogen storage performance of the Li-Mg-N-H material

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