Browsing by Author "Lin, Yuan"

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    Corrigendum
    Retraction: Zigzag and Armchair AlN Nanotubes as Anode Materials for Mg-Ion Batteries: Computational Study
    (Elsevier, 2026) Yasar, Semih; Sogutlu, Inci; Mert, Handan; Mert, Nihat; Vessally, Esmail; Lin, Yuan
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    Article
    Zigzag and Armchair Aln Nanotubes as Anode Materials for Mg-Ion Batteries: Computational Study
    (Elsevier, 2020) Yasar, Semih; Sogutlu, Inci; Mert, Handan; Mert, Nihat; Vessally, Esmail; Lin, Yuan
    We studied the potential application of a zigzag and an armchair AlN nanotube (AlNNT) as an anode material for the Mg-ion batteries (MIBs) using B3LYP-gCP-D3/6-31G* model chemistry. The Mg2+ adsorption energy on the zigzag or armchair AlNNTs is -217.2 or -234.9 kcal/mol, but the Mg atom interaction is much weaker and the adsorption energy is -10.5 or -5.3 kcal/mol. The dispersion term is much more important for the Mg interaction compared to the Mg2+. This term includes 68.6% of the Mg atom adsorption energy on the zigzag tube while its contribution for Mg cation adsorption is about 3.8%. The maximum energy barrier for an Mg2+ migration and cell voltage are 6.1 kcal/mol and 4.47 V for zigzag and 5.3 kcal/mol and 4.95 V for armchair AlNNT, respectively. Thus, the AlNNTs provide a great ion mobility leading to a faster charge/discharge rate because of small energy barriers. The larger cell voltage, and higher ion mobility suggest the armchair AlNNTs as a plausible anode material for application in the anode of MIBs, compared to the zigzag AlNNT. The effect of Mg/Mg2+ adsorption on the electronic properties of AlNNTs is also discussed.