Revealing the Flexible 1D Primary and Globular Secondary Structures of Sulfur-Rich Amorphous Transition Metal Polysulfides

Sofya B. Artemkina, Andrey N. Enyashin, Anastassiia A. Poltarak, Anastasiya D. Fedorenko, Anna A. Makarova, Pavel A. Poltarak, Eon Ji Shin, Seong Ju Hwang, Sung Jin Kim, Ekaterina D. Grayfer, Vladimir E. Fedorov

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


Sulfur-rich transition metal polysulfides MS5 (M=Mo, W) are synthesized by a low-temperature solution method from corresponding carbonyls M(CO)6 and elemental sulfur. Extensive characterization reveals that all sulfur atoms are assembled into disulfide ligands (S−S) within the structure of the amorphous spherical particles. Their thermodynamic stabilities are estimated for the first time using density functional theory (DFT) calculations, indicating two stable chain models composed either of binuclear [M2S8] or trinuclear [M3S12] fragments linked through S−S units. Molecular dynamics (MD) DFTB simulation proves that the S−S bridges predetermine the supreme flexibility of the polysulfide chains as primary structures of MS5 and their globular secondary arrangements. Interestingly, this type of structural organization is reminiscent of that for classical polymers. Thus, the reasons for MS5 forming exclusively as amorphous phases are uncovered, which may be extended to many other sulfur-rich polysulfides. The potential of these materials as increased capacity cathodes for lithium-ion batteries is shown.

Original languageEnglish
Pages (from-to)1488-1497
Number of pages10
Issue number12
Publication statusPublished - 2019 Dec 1

Bibliographical note

Publisher Copyright:
© 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim

All Science Journal Classification (ASJC) codes

  • Biomaterials
  • Renewable Energy, Sustainability and the Environment
  • Energy Engineering and Power Technology
  • Materials Chemistry


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