Theoretical study of hydrogen adsorption on Ca-decorated C48B12 clusters | Zendy

Qi Peng-Tang | Zendy; Hongshan Chen | Zendy

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Theoretical study of hydrogen adsorption on Ca-decorated C48B12 clusters

Author(s) -

Qi Peng-Tang,

Hongshan Chen

Publication year - 2015

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4931630

Subject(s) - adsorption , cluster (spacecraft) , molecule , atom (system on chip) , chemistry , density functional theory , crystallography , hydrogen , binding energy , chemical physics , atoms in molecules , hydrogen atom , electron , atomic physics , computational chemistry , group (periodic table) , physics , organic chemistry , computer science , embedded system , programming language , quantum mechanics

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

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