Remarkable hydrogen storage on Sc2B42+ cluster: A computational study

Vacuum ◽  
2018 ◽  
Vol 149 ◽  
pp. 134-139 ◽  
Author(s):  
Chen Guo ◽  
Chong Wang
Processes ◽  
2019 ◽  
Vol 7 (10) ◽  
pp. 699 ◽  
Author(s):  
Ma ◽  
Zhong ◽  
Liu ◽  
Zhong ◽  
Yan ◽  
...  

Density functional theory calculations and molecular dynamics simulations were performed to investigate the hydrogen storage capacity in the sII hydrate. Calculation results show that the optimum hydrogen storage capacity is ~5.6 wt%, with the double occupancy in the small cage and quintuple occupancy in the large cage. Molecular dynamics simulations indicate that these multiple occupied hydrogen hydrates can occur at mild conditions, and their stability will be further enhanced by increasing the pressure or decreasing the temperature. Our work highlights that the hydrate is a promising material for storing hydrogen.


2008 ◽  
Vol 10 (40) ◽  
pp. 6104 ◽  
Author(s):  
Cheng-Hua Sun ◽  
Xiang-Dong Yao ◽  
Ai-Jun Du ◽  
L. Li ◽  
Sean Smith ◽  
...  

2019 ◽  
Vol 123 (4) ◽  
pp. 2066-2074 ◽  
Author(s):  
Nitin S. Wadnerkar ◽  
Magnus Berggren ◽  
Igor Zozoulenko

2021 ◽  
Author(s):  
Shakti S Ray ◽  
Sridhar Sahu

Abstract In this study, we have investigated the hydrogen adsorption potential of lithium decorated borane clusters (BnHnLi6, n = 5–7) using density functional theory calculations. The principle of maximum hardness and minimum electrophilicity confirmed the stability of the hydrogen adsorbed complexes. The outcomes of the study reveals that, the hydrogen molecules are adsorbed in a quasi-molecular fashion via Niu-Rao-Jena type of interaction with average adsorption energy falling in the range of 0.10-0.11eV/H2and average Li-H2 bond length is in the range of 2.436–2.550Å. It was found that the hydrogen molecules are physiosorbed at the host clusters at low temperature range 0K- 77K with gravimetric density up to 26.4 wt% which was well above target set by U.S. Department of Energy (US-DOE). ADMP-MD simulations showed that almost all the H2 molecules are desorbed at higher temperature form 373K-473K without distorting the host clusters which indicates the studied clusters can be promoted as promising reversible hydrogen storage


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