Adsorption of H, H2, and H2O inside and outside of (M@Si16F)6 tubelike aggregates and wires (MÂ =Â V, Ta). A first principles study

Article ID	Journal	Published Year	Pages	File Type
1523387	Materials Chemistry and Physics	2013	9 Pages	PDF

Abstract

âº Adsorption of H, H2, and H2O on porous materials assembled from V/Ta@Si16F units. âº van der Waals functional yields â¼3 times higher H2 adsorption energy than GGA one. âº The highest GGA-PBE absorption energy is â¼0.09Â eV per H2 on (V@Si16F)6 aggregate. âº Dissociative adsorption of H2 is exothermic on the (V@Si16F)6 finite ring aggregate. âº Encapsulation of H2O is favored when its axis is not parallel to the tube axis.

Keywords

Heterostructures Computational techniques Chemisorption electronic structure Nanostructures

Related Topics

Physical Sciences and Engineering Materials Science Electronic, Optical and Magnetic Materials

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Adsorption of H, H2, and H2O inside and outside of (M@Si16F)6 tubelike aggregates and wires (MÂ =Â V, Ta). A first principles study

Authors

Homero Cantera-López, Eva M. Fernández, Luis Carlos Balbás, Gunnar Borstel,