No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.
Theoretical study of hydrogen adsorption on Ca-decorated C48
13.D.V. Schur, S.Y. Zaginaichenko, A.F. Savenko, V.A. Bogolepov, N.S. Anikina, A.D. Zolotarenko, Z.A. Matysina, T.N. Veziroglu, and N.E. Skryabina, Int. J. Hyd. Energy 36, 1143 (2011).
49.X.Y. Luo, J.H. Yang, H.Y. Liu, X.J. Wu, Y.C. Wang, Y.M. Ma, S.H. Wei, X.G. Gong, and H.J. Xiang, J. Am. Chem. Soc. 113, 16285 (2011).
57.M.J. Frisch et al., Gaussian 03. Revision E.01 (Gaussian Inc, Wallingford CT, 2004).
58.F. Weinhold, NBO 3.0 Program, 3.0 ed. (University of Wisconsin, Madison, WI, 2001).
Article metrics loading...
The hydrogen adsorption on Ca-decorated C48B12 clusters is studied using density functional theory. The favorable binding site for Ca atom is the hexagonal C4B2 rings. The strong interaction between Ca atoms and C48B12 cluster hinders the aggregation of Ca atoms on the cluster surface. C48B12 is an electron deficient system with a large electron affinity of 2.952 eV. The decorated Ca atoms transfer their electrons to the cluster easily. The net charges on the Ca atoms are in the range of 1.101 to 1.563 e. When H2 molecules approach the Ca atoms, they are moderately polarized and adsorbed around the Ca atoms in molecular form. The adsorption strength can reach up to 0.133 eV/H2. Each Ca atom in the Ca-decorated C48B12 complexes can adsorb three H2 molecules. The fully decorated C48B12Ca6 can hold up to 18 H2 molecules.
Full text loading...
Most read this month