A first-principle study on hydrogen storage of metal atoms (M = Li, Ca, Sc, and Ti) coated B40 fullerene composites

被引：20
作者：
Mao, Jie [1 ,2 ]
Guo, Pan [2 ]
Zhang, Ting [2 ]
Zhang, Shengli [3 ]
Liu, Chuan [2 ]
机构：
[1] Zhejiang Pharmaceut Coll, Dept Basic, Ningbo 315000, Zhejiang, Peoples R China
[2] Anhui Sci & Technol Univ, Coll Chem & Mat Engn, Bengbu 233000, Anhui, Peoples R China
[3] Nanjing Univ Sci & Technol, Coll Mat Sci & Engn, Inst Optoelect & Nanomat, Herbert Gleiter Inst Nanosci, Nanjing 210094, Peoples R China
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2020年 / 1181卷
关键词：
B-80;
D O I：
10.1016/j.comptc.2020.112823
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
By means of density functional calculations, we design four hydrogen storage materials, 6Li@B-40, 6Ca@B-40, 6Sc@B-40, and 6Ti@B-40 composites, and perform a comprehensive study on hydrogen adsorption and storage. It is found that 6Ca@B-40 is the best candidate for hydrogen storage with moderate adsorption energy of H-2. The clustering of Ca on B-40 surface is avoided, owing to the strong binding between Ca and B-40. 6Ca@B-40 can store up to 24 H-2 molecules through physical absorption mainly and with an average adsorption energy of 0.170 eV/H-2, corresponding to a gravimetric density of 6.66 wt%.
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页数：6
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