First-Principles Study of Zigzag MoS2 Nanoribbon As a Promising Cathode Material for Rechargeable Mg Batteries
First-Principles Study of Zigzag MoS2 Nanoribbon As a Promising Cathode Material for Rechargeable Mg Batteries
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DOI：
10.1021/jp2097026
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发表时间：
2012-01
影响因子：
3.7
通讯作者：
Siqi Yang;Daixin Li;Tianran Zhang;Zhanliang Tao;Jun Chen
中科院分区：
文献类型：
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作者：
Siqi Yang;Daixin Li;Tianran Zhang;Zhanliang Tao;Jun Chen
之字形二硫化钼纳米带是一种很有前途的可充电镁电池阴极材料。基于密度泛函理论（DFT）对该材料进行了第一性原理研究，重点研究了镁吸附位点、理论容量和扩散动力学等关键问题。研究发现，纳米带边缘的Mo顶部位置有利于Mg的位置。在之字形二硫化钼纳米带上，双面吸附Mg可获得223.2 mAh g-1的最大理论容量。电子计算表明，吸附的Mg原子与之字形二硫化钼纳米带之间发生了部分电荷转移，但共价杂化现象仍然存在。Mg在之字形二硫化钼纳米带上的扩散途径被确定为通过两个相邻的T位点，由中间最近的相邻H位点介导。这一过程的激活势垒仅为0.48 eV，大大低于体层间迁移的2.61 eV。目前的结果给出了期望……
Zigzag MoS2 nanoribbon is a promising cathode of rechargeable magnesium batteries. A first-principles study based on density functional theory (DFT) has been carried out on this material concentrating on key issues relating to magnesium adsorption sites, theoretical capacity, and diffusion kinetics. It is found that the Mo top site at the edge of the nanoribbon is favorable for Mg locations. On zigzag MoS2 nanoribbon, a maximum theoretical capacity of 223.2 mAh g–1 could be achieved by double-side Mg adsorptions. Electronic calculations suggest that partial charge transfers occur between the adsorbed Mg atoms and zigzag MoS2 nanoribbon, but meanwhile, the covalent hybridizations are still observable. A Mg diffusion pathway on the zigzag MoS2 nanoribbon is identified as passing two adjacent T sites mediated by the nearest neighboring H site in between. The activation barrier of this process is only 0.48 eV, much reduced from the 2.61 eV of the bulk interlayer migration. The present results give expectation...