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

作者：Prakash M; Elango M; Subramanian V^*

来源：International Journal of Hydrogen Energy, 2011, 36(6): 3922-3931.

DOI：10.1016/j.ijhydene.2010.12.067

• Hydrogen storage
• Adsorption
• Boric acid clusters
• Alkali metal ion
• DFT(B3LYP)

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 H-2 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/H-2 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/H-2 should be in between the physisorption and chemisorption limits for realizing the practical applications of different class of materials. In this context, both BE/H-2 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.

• 出版日期2011-3