First-principles investigation of hydrogen storage on lead(II)-based metal-organic framework. (30th January 2016)

• Record Type: Journal Article
• Authors: Rahali, Seyfeddine; Seydou, Mahamadou; Belhocine, Youghourta; Maurel, François; Tangour, Bahoueddine
• Is Part Of: International journal of hydrogen energy. Volume 41:Number 4(2016)
• Page Start: 2711
• Page End: 2719
• Publication Date: 2016-01-30
• Subjects: Ab-initio -- DFT -- Pb -- MOF -- Hydrogen storage -- Physisorption; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2015.12.153
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: We report here a theoretical investigation of molecular hydrogen storage on [Pb2 (TETA)]·6H2 O. Because of their high surface areas, Pb-based MOFs are promising hydrogen storage systems. Ab-initio calculations using density functional theory at the PBE level have been performed to explore the most energetically favorable adsorption sites, and to determine the nature of hydrogen bonding and the storage capacity. Our results show clearly that a hydrogen molecule can be adsorbed on different sites of the MOF with high adsorption energies per site of over 10 kJ/mol. [Pb2 (TETA)]·6H2 O exhibits significant elastic properties enabling it to store up to 21 molecules per unit cell. Furthermore, analysis of the nature of the bonding shows that these molecules are physisorbed on the surface, and, therefore, can be readily desorbed for use as fuel. Graphical abstract: Highlights: [Pb2 (TETA)]·6H2 O MOF is a promising candidate for H2 . The most stable adsorption sites are highlighted. Significant adsorption energies, found to be over −10.5 kJ/mol per site. This MOF showed a molecular hydrogen storage capacity of 21H2 per unit cell. H2 uptake due to a physisorption process, indicating easily reversible storage.