Molecular design of energetic tetrazine-triazole derivatives

Li, Yang; Li, Yanyue; Jin, Shaohua; Li, Shengfu; Chen, Kun; Bao, Fang

doi:10.1007/s00894-021-04714-3

Cited by 9 publications

(3 citation statements)

References 37 publications

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“…Similar to the TMS of ZnIn 2 S 4 mentioned in Section 4.5, Zn x Cd 1−x S‐based heterojunction photocatalysts have also been widely studied. Some recently reported Zn x Cd 1−x S‐based heterojunction photocatalysts are type‐I CdS@Zn x Cd 1−x S/WS 2 ; [ 231 ] type‐II Zn x Cd 1−x S/CoAl‐LDH, [ 232 ] Zn x Cd 1−x S/CdS, [ 233 ] and Zn 0.5 Cd 0.5 S/NiSe 2 ; [ 234 ] p–n heterojunction Zn x Cd 1−x S/Co 3 O 4 , [ 235 ] Zn 0.7 Cd 0.3 S/NiWO 4 ; [ 236 ] Z‐scheme Zn 0.7 Cd 0.3 S/Fe 2 O 3 , [ 237 ] Zn 0.4 Cd 0.6 S/α‐Fe 2 O 3 ; [ 238 ] and S‐scheme Zn x Cd 1−x S/Co 9 S 8 , [ 239 ] Zn x Cd 1−x S/NiAl‐LDH. [ 240 ] The corresponding heterojunction components and charge transfer routes are shown in Figure .…”

Section: Mms‐based Heterojunction Photocatalysts For Phe Via Water Sp...mentioning

confidence: 99%

Heterojunction Engineering of Multinary Metal Sulfide‐Based Photocatalysts for Efficient Photocatalytic Hydrogen Evolution

Song,

Zheng,

Yang

et al. 2023

Advanced Materials

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Photocatalytic hydrogen evolution (PHE) via water splitting using semiconductor photocatalysts is an effective path to solve the current energy crisis and environmental pollution. Heterojunction photocatalysts, containing two or more semiconductors, exhibit better PHE rates than those with only one semiconductor owing to the altered band alignment at the interface and stronger driving force for charge separation. Traditional binary metal sulfide (BMS)‐based heterojunction photocatalysts, such as CdS, MoS2, and PbS, demonstrate excellent PHE performance. However, the recently developed multinary metal sulfide (MMS)‐based photocatalysts possess favorable chemical stability, tunable band structure, and flexible element compositions, and have considerable potential to realize higher PHE rates than those of BMSs. In this review article, the mechanism of PHE is first elucidated and then various single and heterojunction MMS‐based photocatalysts and their charge transfer behaviors and PHE performances are systematically summarized. A perspective on potential future research directions in this field is concluded.

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Section: Mms‐based Heterojunction Photocatalysts For Phe Via Water Sp...mentioning

confidence: 99%

Heterojunction Engineering of Multinary Metal Sulfide‐Based Photocatalysts for Efficient Photocatalytic Hydrogen Evolution

Song,

Zheng,

Yang

et al. 2023

Advanced Materials

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“…At present, research on energetic materials is focussed on nitrogen-rich compounds with high energy density, excellent detonation performance, good thermal stability, and reduced amount of polluting gas in the process of explosion. [7][8][9][10][11] Scheme 1 shows the structures of some energetic compounds such as 1,3,5-trinitro-1,3,5-triazinane (RDX), 12 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX), 13 and cage structures 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazatetracyclododecane (CL-20). 14 Among these structures, the detonation performance of cage-like energetic compounds is stronger than that of chain-like energetic compounds.…”

Section: Introductionmentioning

confidence: 99%

Design and Selection of Pyrazolo[3,4-d][1,2,3] Triazole-based High-energy Materials

Jin

Liu

Zhou

et al. 2021

Preprint

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In this study, we design a series of bridged energetic compounds based on pyrazolo[3,4-d][1, 2, 3]triazole to screen potential energetic materials with excellent detonation properties and acceptable sensitivities. The electronic structures, heats of formation, detonation velocity, detonation pressure, and impact sensitivity of the designed compounds were calculated using density functional theory. The results showed that the designed compounds have high positive heats of formation in the range of 1035.4 (A7) to 2851.4 kJ mol−1 (D2). Moreover, the designed compounds have high crystal densities and heats of detonation, which significantly enhance detonation pressures and velocities. The detonation pressures and velocities are in the ranges of 6.23 (A1) to 9.65 km s−1 (D3) and 15.7 to 43.9 GPa (E8), respectively. The impact sensitivity data also suggest that the designed compounds have impact sensitivities in an acceptable range. Considering detonation pressures, detonation velocities, and impact sensitivities, six compounds (C3, C5, D3, D5, E3, and F3) were screened as potential materials with high energy density, excellent detonation properties, and low impact sensitivities. Finally, the electronic structures of the screened compounds were simulated to provide further understanding on the physicochemical properties of these compounds.

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Section: Introductionmentioning

confidence: 99%

Design and selection of pyrazolo[3,4-d][1,2,3]triazole-based high-energy materials

et al. 2021

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In this study, we design a series of bridged energetic compounds based on pyrazolo [3,4-d][1, 2, 3]triazole to screen potential energetic materials with excellent detonation properties and acceptable sensitivities. The electronic structures, heats of formation, detonation velocity, detonation pressure, and impact sensitivity of the designed compounds were calculated using density functional theory. The results showed that the designed compounds have high positive heats of formation in the range of 1035.4 (A7) to 2851.4 kJ mol −1 (D2). Moreover, the designed compounds have high crystal densities and heats of detonation, which signi cantly enhance detonation pressures and velocities. The detonation pressures and velocities are in the ranges of 6.23 (A1) to 9.65 km s −1 (D3) and 15.7 to 43.9 GPa (E8), respectively. The impact sensitivity data also suggest that the designed compounds have impact sensitivities in an acceptable range. Considering detonation pressures, detonation velocities, and impact sensitivities, six compounds (C3, C5, D3, D5, E3, and F3) were screened as potential materials with high energy density, excellent detonation properties, and low impact sensitivities. Finally, the electronic structures of the screened compounds were simulated to provide further understanding on the physicochemical properties of these compounds.

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Molecular design of energetic tetrazine-triazole derivatives

Cited by 9 publications

References 37 publications

Heterojunction Engineering of Multinary Metal Sulfide‐Based Photocatalysts for Efficient Photocatalytic Hydrogen Evolution

Heterojunction Engineering of Multinary Metal Sulfide‐Based Photocatalysts for Efficient Photocatalytic Hydrogen Evolution

Design and Selection of Pyrazolo[3,4-d][1,2,3] Triazole-based High-energy Materials

Design and selection of pyrazolo[3,4-d][1,2,3]triazole-based high-energy materials

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