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Arsenic for High-Capacity Lithium- and Sodium-Ion Batteries


We report arsenic (As) as a promising alternative to graphite anode materials in lithium- and sodium-ion batteries (LIBs and SIBs). The electrochemical properties of As/carbon nanocomposite for both LIBs and SIBs were investigated using an experimental and theoretical approach. The LIBs showed excellent cycling performance, with a reversible capacity of 1306 mA h g-1 (after 100 cycles), which is much higher than Li3As (1072 mA h g-1). In the corresponding SIBs, the measured reversible capacity was 750 mA h g-1 (after 200 cycles), which is lower than Na3As. Extensive first-principles calculations were performed employing a structure prediction method for crystalline LixAs and NaxAs (x = 1–6) phases, as well as ab initio molecular dynamics simulations for their amorphous phases. In good agreement with the experimental LIB data, our calculations successfully predict the discharge capacity versus voltage curves, showing that the capacity of amorphous phase reaches up to Li4As. In contrast, the SIB exhibited difficulty in reaching the predicted capacity (x = 3.5), probably due to significant volume expansion. Comparisons of the theoretical discharge curves with the experimental data provide valuable information for the development of high-performance LIBs and SIBs.

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Publication details

The article was received on 11 Jan 2018, accepted on 10 Mar 2018 and first published on 12 Mar 2018

Article type: Paper
DOI: 10.1039/C8NR00276B
Citation: Nanoscale, 2018, Accepted Manuscript
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    Arsenic for High-Capacity Lithium- and Sodium-Ion Batteries

    Y. R. Lim, F. Shojaei, K. Park, C. S. Jung, J. Park, W. I. Cho and H. S. Kang, Nanoscale, 2018, Accepted Manuscript , DOI: 10.1039/C8NR00276B

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