Heteroborospherene decorated with light metal as high capacity hydrogen storage material: Theoretical perspectives

被引:8
作者
Liu, Fangming [1 ,2 ]
Liu, Pingping [1 ,2 ]
Zhang, Yafei [3 ]
机构
[1] Yangtze Normal Univ, Coll Mat & Engn, Chongqing 408000, Peoples R China
[2] Yangtze Normal Univ, Chongqing Key Lab Extraordinary Bond Engn & Adv Ma, Chongqing 408100, Peoples R China
[3] Chengdu Univ, Sch Elect Informat & Elect Engn, Chengdu 610106, Peoples R China
关键词
Hydrogen storage; Adsorption; First principles; Heteroborospherene; GENERALIZED GRADIENT APPROXIMATION; LI; ADSORPTION; FULLERENE; ALKALI; ATOMS; NANOTUBES; GRAPHYNE; EXCHANGE; SC;
D O I
10.1016/j.ijhydene.2023.05.062
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
In this work, the hydrogen storage capability in light metal (Na and K) decorated heteroborospherene C4B32 was investigated by using density functional theory (DFT) calculations. Na atoms can strongly bind to C4B32 with the average binding energy of 2.720 eV. The clusters of Na atoms decorated C4B32 are observed to be structurally stable even after the adsorption of H2 molecules. Each Na atom can adsorb 6H2 molecules with average adsorption energy of 0.199 eV/H2 yielding gravimetric H2 uptake of 8.99 wt%. However, the average adsorption energy of H2 molecules in K4C4B32 is much less than 0.2 eV. Therefore, Na decorated heteroborospherene C4B32 can act as an effective material for reversible H2 storage.(c) 2023 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码:33276 / 33282
页数:7
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