Abstract
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.
Highlights
Hydrogen is viewed as a highly appealing energy carrier that is expected to play a crucial role in novel, decentralized energy infrastructures, as it has many significant advantages over fossil fuels
The net charges on the Ca atoms are in the range of 1.101 to 1.563 e
The natural bond orbital (NBO) analysis shows that the C48B12 cluster has two types of boron atoms: One with positive
Summary
Hydrogen is viewed as a highly appealing energy carrier that is expected to play a crucial role in novel, decentralized energy infrastructures, as it has many significant advantages over fossil fuels. The Ca-coated C60 complex can store 92 H2 molecules, resulting in a hydrogen uptake of 8.4 wt%.29 This makes Ca atom one of the most attractive decorating metal atoms.[30,31,32,33,34,35] On the other hand, it was suggested to enhance the structural stability of metal decorated complexes by introducing structural or chemical defects.[36,37,38,39,40,41,42] For instance, substitutional doping of boron at the carbon site in carbon nanomaterials improves dramatically the binding strength of metal atoms.[41,42]. The fully decorated C48B12Ca6 can hold up to 18 H2 molecules
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