Hashemzadeh Behlol, Edjlali Ladan, Kheirollahi Nezhad Parvaneh Delir, Vessally Esmail
Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran.
Department of Chemistry, Payame Noor University, Tehran, Iran.
J Mol Model. 2021 Jan 23;27(2):45. doi: 10.1007/s00894-021-04675-7.
We investigated the possible use of a hexa-cata-hexabenzocoronene nanographene (HCHN) as an anode material for Mg-ion batteries (MIBs) implementing the B3LYP-gCP-D3/6-31G* scheme. The Mg cation or atom is adsorbed on the HCHN with the adsorption energy of - 200.3 or - 4.7 kcal/mol. The energy barrier related to transferring Mg cation on the HCHN surface was calculated to be 7.5 kcal/mol, producing the diffusion coefficient of 1.90 × 10 cm/s. It shows that the ion mobility is high and the rate of charge or discharge is fast. The calculated specific storage capacity of HCHN is 589.4 mAh/g and the great cell voltage is 4.23 V that is generated by the interaction of cation-π between Mg and HCHN, which is strong. The HCHN is considered an ideal candidate to be used as an anode material in MIBs since its storage capacity and ion mobility are high, and it has a large cell voltage.
我们采用B3LYP-gCP-D3/6-31G*方法，研究了六催化六苯并蔻纳米石墨烯（HCHN）作为镁离子电池（MIBs）阳极材料的可能性。镁阳离子或原子吸附在HCHN上，吸附能为-200.3或-4.7千卡/摩尔。计算得出镁阳离子在HCHN表面转移的能垒为7.5千卡/摩尔，扩散系数为1.90×10厘米/秒。这表明离子迁移率高，充放电速率快。计算得出HCHN的比存储容量为589.4 mAh/g，由镁与HCHN之间强的阳离子-π相互作用产生的大电池电压为4.23 V。由于HCHN的存储容量和离子迁移率高，且具有大的电池电压，因此它被认为是用作MIBs阳极材料的理想候选物。
