All-metal binuclear sandwich complexes Al4Ti2Al4: High capacity hydrogen storage through multicenter bonds

Zhu, Haiyan; Han, Ying; Suo, Bingbing; Zhai, Gaohong; Wen, Zhenhai

doi:10.1016/j.ijhydene.2016.05.242

Cited by 14 publications

(5 citation statements)

References 26 publications

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“…The atomic number is shown in Figure (d). From Table , we can also see that the H1 (site 1)binds two Sc atoms and has WBIs equal to 0.113 and that the H2 (site 2) binds two Al atoms (1‐Al and 2‐Al) with one Sc atom (Sc2) and has WBIs equal to 0.061, 0.061, 0.081, suggesting that there is a strong bond within these regions, though it is weaker than that calculated by WBIs of the Al 8 Ti 2 H 28 …”

Section: Resultsmentioning

confidence: 89%

“…And then we had proved that the aromatic Al 4 2− ring can form a stable metal binuclear compound Al 4 Ti 2 Al 4 with transition metal Ti atoms, one Al 4 Ti 2 Al 4 can store an amount of hydrogen, which corresponds to a gravimetric storage capacity of 8.24 wt%. Furthermore, the fact that the average binding energy is in the ideal range of 0.2‐0.7 eV/H 2 for the reversible hydrogen storage and fast kinetics at room temperature also proves that the binuclear and multinuclear sandwich type complexes are indeed promising hydrogen storage medias with high storage capacity , −…”

Section: Introductionmentioning

confidence: 92%

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All‐Metal Aromatic Sandwich Binuclear Complexes: Electronic Structures, Aromaticity and Interactions with Hydrogen via Multicenter Bonds

et al. 2017

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According to the first-principle calculations, the aromatic Al 4 2 À unit can sandwich the two transition metal (TM) atoms forming a stable all-metal binuclear compound [Al4TM2Al4]q-(q =-2,0,2; TM=Sc, Ti, V, Y, Zr, Nb, La, Hf, Ta). The stability analysis shows that these all-metal binuclear compounds Al4TM2Al4 exist as stable complexes forming aluminum rings which can maintain their two-fold aromaticity of the molecule, which is either the s or the p aromaticity. Moreover the interaction between Al4Sc2Al4 and hydrogen atom has been also studied using density functional theory (DFT). It has been found that one Al 4 Sc 2 Al 4 molecule can adsorb 12 hydrogen atoms, whose hydrogen storage mass density is 3.77 wt%. Furthermore, the average binding energy which is in the range between 0.2-0.7 eV/H 2 , can be either adsorbed or desorbed reversibly under near standard conditions. We have also found that a multicenter bond is formed between the H atoms and the Al or Sc atoms during the process of hydrogen adsorption, which is characterized by specific vibration frequency. Therefore, in order to store hydrogen reversibly and effectively, we can select the specific mode in the infrared band which is able to induce the hydrogen desorption from that which is adsorbed by Al 8 Sc 2 .

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Section: Resultsmentioning

confidence: 89%

Section: Introductionmentioning

confidence: 92%

All‐Metal Aromatic Sandwich Binuclear Complexes: Electronic Structures, Aromaticity and Interactions with Hydrogen via Multicenter Bonds

et al. 2017

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“…The M–M bond lengths in M 2 Li-I were almost longer than those in the M 4 Li 2 clusters (Table S2†) due to the sandwiched neutral periodic structure of M 2 Li-I (M = Ag and Au), which is in line with the geometry of the sandwich-like [Al 4 Mal 4 ] q ( q = 0–2 and M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) clusters. 52…”

Section: Resultsmentioning

confidence: 99%

“…The M-M bond lengths in M 2 Li-I were almost longer than those in the M 4 Li 2 clusters (Table S2 †) due to the sandwiched neutral periodic structure of M 2 Li-I (M = Ag and Au), which is in line with the geometry of the sandwich-like [Al 4 Mal 4 ] q (q = 0-2 and M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) clusters. 52 3.1.1 Cohesive energies. To evaluate the stability of the constructed 2D M 2 Li-I sheets, we first computed their cohesive energies (E coh ) and the calculation formula is…”

Section: Geometry and Stability Of The M 2 Li Sheetsmentioning

confidence: 99%

Lithium stabilizes square-two-dimensional metal sheets: a computational exploration

Liu

et al. 2022

Nanoscale

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“…The aromaticity, electronic structures, and interactions with hydrogens for all-metal aromatic binuclear sandwich complexes were further illustrated [ 177 ]. The all-metal binuclear sandwich clusters Al 4 Ti 2 Al 4 were proved to be high-capacity hydrogen storage structures through multicentre bonds [ 178 ]. The four-fold π/σ aromatic sandwich-type Na 6 B 7 − and Na 8 B 7 + complexes featured charge-transfer complexes [ 179 ].…”

Section: Experimental and Theoretical Developments Of Triangular All-...mentioning

confidence: 99%

Advances for Triangular and Sandwich-Shaped All-Metal Aromatics

Wang,

Wang

2024

Molecules

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Much experimental work has been contributed to all-metal σ, π and δ-aromaticity among transition metals, semimetallics and other metals in the past two decades. Before our focused investigations on the properties of triangular and sandwich-shaped all-metal aromatics, A. I. Boldyrev presented general discussions on the concepts of all-metal σ-aromaticity and σ-antiaromaticity for metallo-clusters. Schleyer illustrated that Nucleus-Independent Chemical Shifts (NICS) were among the most authoritative criteria for aromaticity. Ugalde discussed the earlier developments of all-metal aromatic compounds with all possible shapes. Besides the theoretical predictions, many stable all-metal aromatic trinuclear clusters have been isolated as the metallic analogues of either the σ-aromatic molecule’s [H3]+ ion or the π-aromatic molecule’s [C3H3]+ ion. Different from Hoffman’s opinion on all-metal aromaticity, triangular all-metal aromatics were found to hold great potential in applications in coordination chemistry, catalysis, and material science. Triangular all-metal aromatics, which were theoretically proved to conform to the Hückel (4n + 2) rule and possess the smallest aromatic ring, could also play roles as stable ligands during the formation of all-metal sandwiches. The triangular and sandwich-shaped all-metal aromatics have not yet been specifically summarized despite their diversity of existence, puissant developments and various interesting applications. These findings are different from the public opinion that all-metal aromatics would be limited to further applications due to their overstated difficulties in synthesis and uncertain stabilities. Our review will specifically focus on the summarization of theoretical predictions, feasible syntheses and isolations, and multiple applications of triangular and sandwich shaped all-metal aromatics. The appropriateness and necessities of this review will emphasize and disseminate their importance and applications forcefully and in a timely manner.

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All-metal binuclear sandwich complexes Al4Ti2Al4: High capacity hydrogen storage through multicenter bonds

Cited by 14 publications

References 26 publications

All‐Metal Aromatic Sandwich Binuclear Complexes: Electronic Structures, Aromaticity and Interactions with Hydrogen via Multicenter Bonds

All‐Metal Aromatic Sandwich Binuclear Complexes: Electronic Structures, Aromaticity and Interactions with Hydrogen via Multicenter Bonds

Lithium stabilizes square-two-dimensional metal sheets: a computational exploration

Advances for Triangular and Sandwich-Shaped All-Metal Aromatics

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