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Ab initio study on the hydrogen desorption from (M = Li, Na, K) hydrogen storage systems
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10.1063/1.3562122
/content/aip/journal/jcp/134/12/10.1063/1.3562122
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/12/10.1063/1.3562122

Figures

Image of FIG. 1.
FIG. 1.

Initial configuration of the cluster and . H(0), H(1), Li(5), Li(6), and N(7) are placed on the same plane.

Image of FIG. 2.
FIG. 2.

M–H distance (half of the lattice constant a) and pressure of for (a) M = Na and (b) M = K.

Image of FIG. 3.
FIG. 3.

Snapshots of the reaction processes of with . The left, center, and right columns correspond to atomic configurations for M = Li, Na, and K, respectively. The top, middle, and bottom rows show the atomic configurations corresponding to those of the energy minimum before the reaction ( ), the energy maximum during the reaction (transition state), and the energy minimum after the reaction ( ), respectively.

Image of FIG. 4.
FIG. 4.

Potential energies of each state during the reaction of with : from left to right, the sum of the energies of an isolated cluster and an isolated molecule ( +), the energy minimum before the reaction ( ), the energy maximum during the reaction (transition state), the energy minimum after the reaction ( ), and the sum of the energies of an isolated cluster and an isolated molecule ( ), respectively.

Image of FIG. 5.
FIG. 5.

H–H distance (d H-H) dependence of the potential energies of the + system. The right side of the figure corresponds to the states with the energy minima before the reaction ( in Fig. 4, these energies are taken as the origin of the energy), the maximum points of the energies correspond to the transition state in Fig. 4, and the left side of the figure corresponds to the states with the energy minima after the reaction ( in Fig. 4).

Image of FIG. 6.
FIG. 6.

H–H distance (d H-H) dependence of the N–H distance in (d N-H).

Image of FIG. 7.
FIG. 7.

H–H distance (d H-H) dependence of the atomic charges of N, H in and H in .

Image of FIG. 8.
FIG. 8.

H–H distance (d H-H) dependence of the N–H–H angle.

Image of FIG. 9.
FIG. 9.

Time evolution of the M–N distance (d M-N) at 700 K for (a) M = Na and for (b) M = K.

Image of FIG. 10.
FIG. 10.

Potential energy of the system of the + system. The abscissa shows the M–N distance (d M-N). During the calculation, two M atoms and a N atom line up linearly and the shape of the cluster and the molecule are fixed.

Image of FIG. 11.
FIG. 11.

Time evolution of the interatomic distances of the + system at 700 K for (a) 20 000–30 000 steps and (b) around the reaction (24 200–25 200 steps).

Image of FIG. 12.
FIG. 12.

Time evolution of the atomic charges of the + system at 700 K for (a) 20 000–30 000 steps and (b) around the reaction (24 200–25 200 steps).

Tables

Generic image for table
Table I.

Hydrogen desorption from M2H2–NH3 systems.

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/content/aip/journal/jcp/134/12/10.1063/1.3562122
2011-03-29
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio study on the hydrogen desorption from MH–NH3 (M = Li, Na, K) hydrogen storage systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/12/10.1063/1.3562122
10.1063/1.3562122
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