Computational study quantum-mechanical interaction of molecular hydrogen [H<sub>2</sub>] with the ZnO<sub>4</sub> (1.4-benzenedicarboxylate)<sub>3</sub> [MOF-5]

Computational study quantum-mechanical interaction of molecular hydrogen [H<sub>2</sub>] with the ZnO<sub>4</sub> (1.4-benzenedicarboxylate)<sub>3</sub> [MOF-5]

<p>The potential of ZnO<sub>4</sub>(1,4-bencenodicarboxilato)<sub>3</sub> [MOF-5] as media for adsorptive hy­drogen storage is studied by means of quantum-mechanical calculations of the binding energy of H<sub>2</sub> molecules adsorbed on different sites of...

Full description

Bibliographic Details
Main Authors: Fernando Javier Torres, Matteo Ferrabone, Francesco Napoli, Bartolomeo Civalleri
Format: Article
Language:English
Published: Universidad San Francisco de Quito 2009-04-01
Series:ACI Avances en Ciencias e Ingenierías
Subjects:
Cálculos Ab Initio
modelos periódicos
almacenamiento de H2
fuerzas de dispersión
Online Access:http://revistas.usfq.edu.ec/index.php/avances/article/view/19

Internet

http://revistas.usfq.edu.ec/index.php/avances/article/view/19

Similar Items