Lim, Young Rok Shojaei, Fazel Park, Kidong Jung, Chan Su Park, Jeunghee Cho, Won Il Kang, Hong Seok 2024-01-19T23:01:30Z 2024-01-19T23:01:30Z 2021-09-03 2018-04-21 2040-3364 https://pubs.kist.re.kr/handle/201004/121464 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 the As/carbon nanocomposite for both LIBs and SIBs were investigated using experimental and theoretical approaches. The LIBs showed excellent cycling performance, with a reversible capacity of 1306 mA h g(-1) (after 100 cycles), which is much higher than that of 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 that of 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 the amorphous phase reaches up to that of Li4As. In contrast, the SIB exhibited difficulty in reaching the predicted capacity (x = 3.5), probably due to significant volume expansion. Comparison of the theoretical discharge curves with the experimental data provides valuable information for the development of high-performance LIBs and SIBs. English ROYAL SOC CHEMISTRY HIGH-PERFORMANCE ANODE LI-ION MOLECULAR-DYNAMICS BLACK PHOSPHORUS CARBON NANOTUBE ENERGY-STORAGE RED PHOSPHORUS AB-INITIO COMPOSITE BISMUTH Arsenic for high-capacity lithium- and sodium-ion batteries Article 10.1039/c8nr00276b 1 NANOSCALE, v.10, no.15, pp.7047 - 7057 NANOSCALE 10 15 7047 7057 scie scopus 000430537200033 2-s2.0-85045843840 Chemistry, Multidisciplinary Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Applied Chemistry Science & Technology - Other Topics Materials Science Physics Article HIGH-PERFORMANCE ANODE LI-ION MOLECULAR-DYNAMICS BLACK PHOSPHORUS CARBON NANOTUBE ENERGY-STORAGE RED PHOSPHORUS AB-INITIO COMPOSITE BISMUTH