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Transition-metal-doping-enhanced hydrogen storage in boron nitride systems
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10.1063/1.2360232
/content/aip/journal/apl/89/15/10.1063/1.2360232
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/15/10.1063/1.2360232
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Side-on views of the structures of TM decorated borazine molecules: (a) the borazine molecule upon TM atom doping, (b) the energetically preferred dihydride ligand, (c) the dihydogen ligand, and (d) an example of maximal hydrogen doping, in this case with molecules.

Image of FIG. 2.
FIG. 2.

(Color online) Plot of successive binding energies per to -TM for the TM atoms Sc (left) to Fe (right). All bars represent molecules.

Image of FIG. 3.
FIG. 3.

(Color online) NEB calculations of the reaction barrier of the adsorption of in free space (left hand side) onto the TM-decorated borazine with the dihydride ligand structure (right hand side). The zero is adjusted to be the same for all systems. The inset is the structures on the MEP for the case of adsorption on Mn, the initial structure with far from borazine (left hand side), forming the bond with Mn (middle), and in the final state with bound to Mn and Mn bonded to (right hand side).

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/content/aip/journal/apl/89/15/10.1063/1.2360232
2006-10-09
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Transition-metal-doping-enhanced hydrogen storage in boron nitride systems
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/15/10.1063/1.2360232
10.1063/1.2360232
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