Computational screening of zeolite templated carbons for hydrogen storage
[ X ]
Tarih
2022
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier B.V.
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Grand Canonical Monte Carlo (GCMC) simulations were used to evaluate the hydrogen storage performance of the 68 stable ZTCs which were recently identified. The relationship between the hydrogen storage capacities and densities, accessible pore volume, specific surface area, and helium void fraction of the 68 ZTC structures at 77 K and 298 K up to100 bar pressure has been investigated. The simulation results revealed that RHO has the highest gravimetric H2 uptake (9.23 wt%) under 77 K and 100 bar condition. The RHO structure also showed better deliverable capacity than other ZTCs under room temperature (1.25 wt%) and cryogenic conditions (8.83 wt%). These results show the high potential of the ZTCs for the future ultra-lightweight hydrogen storage media. The relationship between excess hydrogen capacity and specific surface area was investigated, and it was found that 10.3 mmol/g excess hydrogen capacity per 1000 m2/g specific surface area at 77 K. It was determined that the most effective parameters on the maximum excess hydrogen capacity at 77 K were accessible pore volume and specific surface area. A multiple linear regression model was also proposed to predict maximum excess hydrogen capacity at 77 K.
Açıklama
Anahtar Kelimeler
Grand canonical Monte Carlo simulations, Hydrogen storage, Zeolite, ZTC
Kaynak
Computational Materials Science
WoS Q Değeri
Q3
Scopus Q Değeri
Q1
Cilt
202
Sayı
Künye
Deniz, C. U. (2022). Computational screening of zeolite templated carbons for hydrogen storage. Computational Materials Science, 202, 110950.
