Unraveling the Atomistic Sodiation Mechanism of Black Phosphorus for Sodium Ion Batteries by First-Principles Calculations

Title
Unraveling the Atomistic Sodiation Mechanism of Black Phosphorus for Sodium Ion Batteries by First-Principles Calculations
Authors
Kailash Pati Shiva Sankar Hembram정현여병철배성진김승철이광렬한상수
Keywords
Black phosphorus; Sodiation; Sodium Ion Battery; First Principles Calculations
Issue Date
2015-07
Publisher
The Journal of Physical Chemistry C
Citation
VOL 119, 15041-15046
Abstract
As opposed to the standard graphite anode used for lithium (Li) ion batteries (LIBs), a standard anode material for sodium (Na) ion batteries (NIBs) has not yet been reported. Black phosphorus is potentially very attractive as an anode material for NIBs, as it has a layered structure similar to graphite but a greater interlayer distance. In this work, we propose an atomistic mechanism for the sodiation of black phosphorus, based on firstprinciples calculations. The layered structure of black phosphorus is maintained up to the composition of Na0.25P, with one-dimensional sodiation (an intercalation process) occurring in the interlayer spaces of the black phosphorus, resulting in sliding of the phosphorene layers because one Na atom tends to bind to four P atoms. At Na levels beyond Na0.25P, the intercalation process changes to an alloying process. Sodiation exceeding the critical composition leads to breaking of P−P bonds and eventual formation of an amorphous phase from the layered NaxP structure. After the P−P bonds in the layered NaxP structure are broken, in a progress in which staggered P−P bonds are preferentially broken rather than planar P−P bonds, P2 dumbbells are generated. As sodiation proceeds further, most of the P2 dumbbells become isolated P atoms. Thus, in the amorphous Na3P phase, only lowcoordinate P components such as isolated atoms (primarily) and dumbbells are found. We expect that our comprehensive understanding of the sodiation mechanism in black phosphorus will provide helpful guidelines in designing new types of black phosphorus anodes to obtain better performing NIBs.
URI
http://pubs.kist.re.kr/handle/201004/50414
ISSN
19327447
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KIST Publication > Article
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