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• W2801302275 endingPage "39" @default.
• W2801302275 startingPage "33" @default.
• W2801302275 abstract "LiBH4 is among a few chemicals with the highest hydrogen storage capacities. In this paper, the crystal structure, electronic structure and dehydrogenation properties of both pure and transition metal (TM = Fe, Co, Ni, Cu and Ti)-modified LiBH4 were investigated by using first-principles calculations based on density functional theory. According to the computing results, the occupation energies of TM-doped LiBH4 suggest that the metal atoms prefer to occupy interstitial sites rather than substitute a Li atom site. Meanwhile, the calculation results show that the TM-modified LiBH4 could have decreased stability and that all the TM substitutions may kinetically favour H-desorption, due to the decrease in hydrogen removal energy during the H atom release process from the bulk. The electronic structure further proves that the TM modification tends to weaken the BH bonding interaction, and that Ti-doped LiBH4 has a good dehydrogenation performance, which is also confirmed by the reported experimental results." @default.
• W2801302275 created "2018-05-17" @default.
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• W2801302275 date "2018-06-01" @default.
• W2801302275 modified "2023-10-07" @default.
• W2801302275 title "Influence of transition metals Fe, Co, Ni, Cu and Ti on the dehydrogenation characteristics of LiBH 4 : A first-principles investigation" @default.
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• W2801302275 doi "https://doi.org/10.1016/j.comptc.2018.04.017" @default.
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