Yang Zhifang, Zheng Yanping, Li Wenliang, Zhang Jingping
Faculty of Chemistry, Northeast Normal University, Renmin Street 5268, Changchun 130024, China.
Faculty of Chemistry, Tonghua Normal University, Tonghua, Jilin 134002, China.
J Comput Chem. 2019 May 15;40(13):1352-1359. doi: 10.1002/jcc.25789. Epub 2019 Feb 18.
Density functional theory calculations are performed to investigate electronic properties and Li/Na storage capability of Hf C and its derivatives (uniform passivated: Hf C T [T = F, O, OH] and hybrid passivated: Hf C F O and Hf C O (OH) [x = 1.0, 1.5]). For Hf C monolayer, it has excellent performance, such as good conductivity, low diffusion energy barrier, low open circuit voltage, and high storage capacities (Li(1034.70 mAh g ), Na(444.90 mAh g )), providing the most prospective as anode material. However, due to the unsaturated dangling bonds of surface Hf, so it is easily passivated. For the uniform passivated ones, Hf C T , show higher diffusion barriers and lower storage capacities than bare monolayer Hf C . Nevertheless, compared with uniform passivated ones, the hybrid passivated derivative, Hf C F O and Hf C OOH possess a lower energy barrier and a better storage capacity. Therefore, Hf C F O and Hf C OOH are deemed to be a suitable candidate as anode electrode material for Li-ion batteries. © 2019 Wiley Periodicals, Inc.
进行密度泛函理论计算以研究HfC及其衍生物（均匀钝化：HfC T [T = F、O、OH]和混合钝化：HfC FO和HfC O(OH) [x = 1.0、1.5]）的电子性质和锂/钠存储能力。对于HfC单层，它具有优异的性能，如良好的导电性、低扩散能垒、低开路电压和高存储容量（Li(1034.70 mAh g)，Na(444.90 mAh g)），作为阳极材料最具前景。然而，由于表面Hf的不饱和悬空键，所以它很容易被钝化。对于均匀钝化的HfC T，其扩散势垒比裸单层HfC更高，存储容量更低。然而，与均匀钝化的相比，混合钝化衍生物HfC FO和HfC OOH具有更低的能垒和更好的存储容量。因此，HfC FO和HfC OOH被认为是锂离子电池阳极电极材料的合适候选者。© 2019威利期刊公司。
