Chain structure of liquid Se at high temperature and pressure investigated by ab initio molecular dynamics simulations

Wang, Y.B.; Dong, Wenxiu; Zhao, Guolin; Ding, Jianwei; Li, S.H.; Ge, Yongheng

doi:10.1016/j.jnoncrysol.2012.01.001

Cited by 2 publications

(1 citation statement)

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“…A single 77 Se signal indicates that all of the Se environments contained therein are magnetically equivalent. Trigonal selenium has been shown to have two connected intrachain neighbors, and four unconnected interchain neighbors totaling a near-octahedral coordination environment. , Several studies have determined that trigonal selenium maintains its chain structure upon melting, ,− a conclusion that is further supported by Marple et al, who used solid-state 77 Se NMR spectroscopy to distinguish between chain-like and ring-like allotropes of selenium . Since a -Se and t -Se have similar structures at the atomic scale, the differences in their electrochemical performance must be due to the intermediate-scale structuring, where the trigonal chains of a -Se are locally disordered with overlapping chains, as opposed to the aligned chains of t -Se.…”

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confidence: 96%

Elucidating Consequences of Selenium Crystallinity on Its Electrochemical Reduction in Aluminum–Selenium Batteries

Gordon,

Jay,

Jadhav

et al. 2024

ACS Materials Lett.

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Selenium (Se) is an attractive positive electrode material for rechargeable aluminum (Al) batteries due to its high theoretical capacity of 2037 mA h g −1 and its higher electronic conductivity compared to sulfur. Selenium can undergo a series of electrochemical reactions between Se(−II) and Se(IV), resulting in a six-electron capacity per Se atom. However, existing Al−Se battery literature is inconsistent regarding the different electrochemical reactions possible, while the conditions enabling the electrochemical reduction of Se to Al 2 Se 3 are not well understood. Here, we demonstrate that this electrochemical reduction is achievable using amorphous selenium but is suppressed for crystalline selenium. We further show that the electrochemical oxidation of Se to SeCl 4 , which occurs at higher potentials, reduces the long-range order of crystalline Se and enables its discharge to Al 2 Se 3 . Solid-state 77 Se nuclear magnetic resonance (NMR) measurements further establish that the local Se helical structures are maintained upon the loss of crystallinity.

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