Assembly of Ring‐Shaped Phosphorus within Carbon Nanotube Nanoreactors

Zhang, Jinying; Zhao, Dan; Xiao, Dingbin; Ma, Chuansheng; Du, Hongchu; Li, Xin; Zhang, Lihui; Huang, Jialiang; Huang, Hongyang; Jia, Chun‐Lin; Tománek, David; Niu, Chunming

doi:10.1002/ange.201611740

Cited by 25 publications

(16 citation statements)

References 48 publications

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“…[24] Angewandte Chemie Communications units would readily form polymeric chains, which for the P9]P2 derived structures would be cross-linked akin to the those in the known allotropes, and for P8]P2 would resemble the 1D structures described earlier. [13] Indeed, our GAP-RSS search easily confirmed all these building principles: we found structures with perpendicular or parallel linked 1 1 [P9]P2[ chains (Figure 1 b), and with isolated 1 1 [P8]P2[ chains running in different directions (Figure 1 c). We note that the existence of "crimson" phosphorus was very recently suggested based on DFT; [29] this structure corresponds to what we show in Figure 1 b.…”

supporting

confidence: 60%

Hierarchically Structured Allotropes of Phosphorus from Data‐Driven Exploration

2020

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The discovery of materials is increasingly guided by quantum‐mechanical crystal‐structure prediction, but the structural complexity in bulk and nanoscale materials remains a bottleneck. Here we demonstrate how data‐driven approaches can vastly accelerate the search for complex structures, combining a machine‐learning (ML) model for the potential‐energy surface with efficient, fragment‐based searching. We use the characteristic building units observed in Hittorf's and fibrous phosphorus to seed stochastic (“random”) structure searches over hundreds of thousands of runs. Our study identifies a family of hierarchically structured allotropes based on a P8 cage as principal building unit, including one‐dimensional (1D) single and double helix structures, nanowires, and two‐dimensional (2D) phosphorene allotropes with square‐lattice and kagome topologies. These findings yield new insight into the intriguingly diverse structural chemistry of phosphorus, and they provide an example for how ML methods may, in the long run, be expected to accelerate the discovery of hierarchical nanostructures.

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supporting

confidence: 60%

Hierarchically Structured Allotropes of Phosphorus from Data‐Driven Exploration

2020

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“…We believe that there are still many other new forms of phosphorene allotropes will be predicted more favorable than black α -P and G1 in future, such as the one called as Hittorfene proposed by G. Schusteritsch very recently17 and those phosphorus nanotube arrays PNT( θ, τ ) proposed by our group18. Further theoretical and experimental efforts are expected to be paid on searching for them and synthesizing them1920.…”

Section: Resultsmentioning

confidence: 90%

Five low energy phosphorene allotropes constructed through gene segments recombination

Zhang

Tang

et al. 2017

Sci Rep

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Based on the crystal structures of the previously proposed low energy η-P and θ-P, five new phosphorene allotropes were predicted through gene segments recombination method. These five new phosphorene allotropes are confirmed dynamically stable and energetically more favorable than their parents (η-P and θ-P). Especially, the XX-XX type G1-P is confirmed energetically more favorable than most of all the previously proposed phosphorene allotropes, including black phosphorene and blue phosphorene, which is highly expected to be synthesized in future experiment through vapor deposition or epitaxial growth method like blue β-P. The calculated results also show that such a new promising phosphorene allotrope G1-P is a potential candidate for application in nano-electronics according to its middle band gap of about 1.491 eV from DFT-HSE06 calculation.

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“…[93] Because decreased number of layers shift band gap to higher energies, and introduces stronger overlap between the BP band edge and oxygen acceptors. [100] The ring-shaped nanostructures with surrounding graphene walls are stable under ambient conditions. Interestingly, a new phosphorus allotrope that has not been observed so far, ring-shaped phosphorus consisting of alternate P 8 and P 2 structural units, has been found and assembled inside multiwalled CNTs nanoreactors with inner diameters of 5-8 nm.…”

Section: Properties Of Phosphorusmentioning

confidence: 99%

Advanced Phosphorus‐Based Materials for Lithium/Sodium‐Ion Batteries: Recent Developments and Future Perspectives

Wei

Zhang

et al. 2018

Advanced Energy Materials

173

128

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High‐performance and lost‐cost lithium‐ion and sodium‐ion batteries are highly desirable for a wide range of applications including portable electronic devices, transportation (e.g., electric vehicles, hybrid vehicles, etc.), and renewable energy storage systems. Great research efforts have been devoted to developing alternative anode materials with superior electrochemical properties since the anode materials used are closely related to the capacity and safety characteristics of the batteries. With the theoretical capacity of 2596 mA h g−1, phosphorus is considered to be the highest capacity anode material for sodium‐ion batteries and one of the most attractive anode materials for lithium‐ion batteries. This work provides a comprehensive study on the most recent advancements in the rational design of phosphorus‐based anode materials for both lithium‐ion and sodium‐ion batteries. The currently available approaches to phosphorus‐based composites along with their merits and challenges are summarized and discussed. Furthermore, some present underpinning issues and future prospects for the further development of advanced phosphorus‐based materials for energy storage/conversion systems are discussed.

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Assembly of Ring‐Shaped Phosphorus within Carbon Nanotube Nanoreactors

Cited by 25 publications

References 48 publications

Hierarchically Structured Allotropes of Phosphorus from Data‐Driven Exploration

Hierarchically Structured Allotropes of Phosphorus from Data‐Driven Exploration

Five low energy phosphorene allotropes constructed through gene segments recombination

Advanced Phosphorus‐Based Materials for Lithium/Sodium‐Ion Batteries: Recent Developments and Future Perspectives

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