Ab Initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites
MetadataShow full item record
The interaction of molecular hydrogen with the polarizing centers of lithiumexchanged chabazites with low Si/Al ratio (CHA-5/1 and CHA-3/1) was theoretically studied within a periodic approach at the B3LYP level of theory. The cation site preferences in both zeolites were determined and the H2 interaction was then studied by adding a molecule in the proximity of the different polarizing centers. The energetic features of the H2-Li2CHA-5/1 complex were also refined by using a cluster model cut out from the periodic structure in which the contribution of the dispersive forces to the interaction (absent at the B3LYP level of theory) were estimated at the MP2 level by means of an ONIOM2-like approach. Overall results show that the position of the polarizing center in the structure and its stability in the site is crucial for determining the sorption capacity of the zeolite. Lithium exchanged low-silica zeolites are shown to be only effective for hydrogen storage when the Al loading is at least 3:1. However, the highest predicted enthalpy of adsorption is around 10 kJ/mol and this indicates that they are far from fulfilling the conditions for practical applications
Showing items related by title, author, creator and subject.
Synergistic interactions of plasticizers and nanoclays in hydrophilic starch based bionanocompositesLiu, HuiHua (2011)Depletion of non-renewable resources and exorbitant levels of carbon dioxide emissions have questioned the further usage of traditional plastics. The imbalance in global sustainability has necessitated the development and ...
Alliex, Selma (1998)The purpose of this study was to develop a substantive theory or at least a set of theoretical propositions explaining the process of nurse-patient interaction in the presence of technology. This study was undertaken in ...
Gandhi, Neha Sureshchandra (2011)Glycosaminoglycans (GAGs) are ubiquitous complex carbohydrate molecules present on the cell surfaces and in extracellular matrices (ECM) of vertebrate and invertebrate tissues. The interactions of sulphated GAGs such as ...