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Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped B n Clusters by Diatomic Deposition: Temperature Controlled H 2 Release
Author(s) -
RodríguezKessler Peter L.,
RodríguezDomínguez Adán R.,
MacLeodCarey Desmond,
MuñozCastro Alvaro
Publication year - 2021
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.202100043
Subject(s) - diatomic molecule , hydrogen storage , hydrogen , basis set , materials science , molecule , doping , deposition (geology) , mass fraction , density functional theory , atomic physics , chemistry , computational chemistry , physics , organic chemistry , optoelectronics , paleontology , sediment , composite material , biology
The hydrogen storage properties of Ti‐doped B n ( n = 3 − 12 ) clusters are investigated by using the “diatomic deposition method” with further evaluation by density functional theory computations. The results show that TiB n ( n = 7 − 9 ) clusters possess the ability to storage up to four H 2 molecules, reaching a mass fraction of 6.12%. Further, the hydrogen release temperature is analyzed by molecular dynamics simulations with a variable temperature. It turns out that the TiB 7 and TiB 9 clusters release the H 2 molecules at T ≲ 700 K, while TiB 8 requires higher temperature due to stronger interactions with the H 2 molecules, confirmed by the electronic density of states. The size‐dependent properties and odd–even nuclearity on the clusters can be useful for applications with controlled temperature. These results serve for further design of novel materials with reversible and controlled hydrogen storage properties based on TiB 7 /TiB 9 motifs. Additionally, new lower‐energy isomers for TiB 4 and TiB 9 clusters were found within the accuracy of the all‐electron triple‐ζ Slater [slater type orbital (STO)‐Triple‐zeta basis set(TZP)] basis set.