Accurate prediction of hydrogen storage capacity of small boron nitride nanocages by dispersion corrected semi-empirical PM6-DH2 method
Küçük Resim Yok
Tarih
2016
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Pergamon-Elsevier Science Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, we have studied endohedral hydrogen storage capability of several selected BmNm nanocages (m = 12, 24, 36, 48 and 96) and their durability against hydrogen doping by the dispersion corrected semi-empirical PM6-DH2 method. Firstly, we determined performances of the PM6-DH2, PM7, B3LYP methods against the WB97X-D method, which can make accurate estimations for systems including non-covalent interactions, and found out that PM6-DH2 predicted the stabilities of moderate sized hydrogen doped BN nanocages. as accurately as wB97X-D with computation times of several thousand times faster. Therefore, PM6-DH2 was employed to determine endohedral hydrogen storage capability of BmNm nanocages. It predicted that B24N24, B36N36, B48N48, and B96N96 nanocages have rather significant hydrogen storage percentages of 4.40, 6.67, 8.12 and 12.01%, respectively and B96N96 can endohedrally store up to 142H(2) molecules. Analysis of destabilization energies of the complexes encapsulating maximum number of H-2 molecules indicated that B24N24 and B48N48 are more durable than B36N36 and B96N96 against hydrogen doping because they can both highly inflate and quite compress hydrogen molecules. In addition, the B-N bond breaking energy for B96N96 is much smaller than the passage barrier of a hydrogen molecule through hexagonal holes, so nanocage breaks instead of hydrogen molecules escaping through the hole. According to all these findings, BN nanocages and larger structures built from them might be considered as good candidates for hydrogen storage. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
Açıklama
Anahtar Kelimeler
Boron nitride nanocages, Hydrogen storage, Endohedral doping, Semi-empirical methods, PM7 and PM6-DH2, Density functional theory
Kaynak
International Journal of Hydrogen Energy
WoS Q Değeri
Q1
Scopus Q Değeri
N/A
Cilt
41
Sayı
1
