Adsorption of hydrogen molecules on the alkali metal ion decorated boric acid clusters: a density functional theory investigation

Prakash, M. ; Elango, M. ; Subramanian, V. (2011) Adsorption of hydrogen molecules on the alkali metal ion decorated boric acid clusters: a density functional theory investigation International Journal of Hydrogen Energy, 36 (6). pp. 3922-3931. ISSN 0360-3199

Full text not available from this repository.

Official URL: http://www.sciencedirect.com/science/article/pii/S...

Related URL: http://dx.doi.org/10.1016/j.ijhydene.2010.12.067

Abstract

The hydrogen storage capacity of alkali metal ion decorated boric acid (BA) based bowl, sheet and ball structures have been investigated using B3LYP method employing 6-31+G∗∗ basis set. The maximum gravimetric density has been observed for the bowl shaped clusters. These values for Li+, Na+ and K+ decorated clusters are 8.3, 8.8 and 7.8 wt.%, respectively. The range of the calculated binding energy per H2 molecule (BE/H2) for Li+, Na+ and K+ decorated bowl shaped clusters are 2.57–3.59, 1.88–2.11 and 0.76–1.00 kcal/mol, respectively. The same for the sheet clusters are 3.18–3.73, 1.68–2.40 and 0.73–0.97 kcal/mol, respectively. Similarly, BE/H2 of Na+ decorated ball clusters ranges from 1.88 kcal/mol to 2.62 kcal/mol. It has been shown in earlier studies that the BE/H2 should be in between the physisorption and chemisorption limits for realizing the practical applications of different class of materials. In this context, both BE/H2 and gravimetric density of Na+ decorated clusters indicate that these systems have appropriate properties. Hence Na+ decorated (BA)n structures are suitable for hydrogen storage applications.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
Keywords:Hydrogen Storage; Adsorption; Boric Acid Clusters; Alkali Metal Ion; DFT(B3LYP)
ID Code:107282
Deposited On:01 Dec 2017 12:17
Last Modified:01 Dec 2017 12:17

Repository Staff Only: item control page