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Investigation of two‐dimensional hf‐based MXenes as the anode materials for li/na‐ion batteries: A DFT study
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References
2019
Year
Density functional theory calculations are performed to investigate electronic properties and Li/Na storage capability of Hf<sub>3</sub> C<sub>2</sub> and its derivatives (uniform passivated: Hf<sub>3</sub> C<sub>2</sub> T<sub>2</sub> [T = F, O, OH] and hybrid passivated: Hf<sub>3</sub> C<sub>2</sub> F<sub>x</sub> O<sub>2-x</sub> and Hf<sub>3</sub> C<sub>2</sub> O<sub>x</sub> (OH)<sub>2-x</sub> [x = 1.0, 1.5]). For Hf<sub>3</sub> C<sub>2</sub> 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<sup>-1</sup> ), Na(444.90 mAh g<sup>-1</sup> )), 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<sub>3</sub> C<sub>2</sub> T<sub>2</sub> , show higher diffusion barriers and lower storage capacities than bare monolayer Hf<sub>3</sub> C<sub>2</sub> . Nevertheless, compared with uniform passivated ones, the hybrid passivated derivative, Hf<sub>3</sub> C<sub>2</sub> F<sub>1.5</sub> O<sub>0.5</sub> and Hf<sub>3</sub> C<sub>2</sub> OOH possess a lower energy barrier and a better storage capacity. Therefore, Hf<sub>3</sub> C<sub>2</sub> F<sub>1.5</sub> O<sub>0.5</sub> and Hf<sub>3</sub> C<sub>2</sub> OOH are deemed to be a suitable candidate as anode electrode material for Li-ion batteries. © 2019 Wiley Periodicals, Inc.
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