论文标题
掺杂和取代的电化学性能的计算研究$ ti_3c_2o_2 $ mxene
Computational studies on electrochemical performances of doped and substituted $Ti_3C_2O_2$ MXene
论文作者
论文摘要
使用密度函数理论（DFT）与溶剂化模型结合使用，我们研究了电极表面上eltrode-元素相互作用的现象及其对电化学特性的后果，例如电荷存储和掺杂和取代的氧气功能性ti $ _ {3} $ c $ c $ c $} $} $ ________________________________________________________________2我们已经研究了在酸性电解质h $ _ {2} $中掺杂，取代氮的氮，氮取代的mxenes，因此$ _ {4} $ solution。通过考虑在不同位点的氮掺杂，我们发现最大的电容是在功能部位掺杂的。我们的结果与可用实验非常吻合。我们还发现，由于氮掺杂而引起的电容的增强是由于伪次次数的放大而引起的。我们建议，导致氮掺杂引起的电容值增强的主要机制是表面氧化还原活性。另一方面，与原始系统相比，取代系统的性能被降低。这表明Ti $ _3 $ c $ _ {2} $ o $ $ _ {2} $电极中的更好的存储容量只能通过掺杂来获得。我们提供有关掺杂和取代系统中对比行为背后的原因的见解，并提出了进一步改善掺杂系统的电容的方法。
Using Density functional theory (DFT) in conjunction with a solvation model we have investigated the phenomenon of eletrode-electrolyte interaction at the electrode surface and its consequences on the electrochemical properties like the charge storage and total capacitance of doped and substituted oxygen functionalised Ti$_{3}$C$_{2}$ supercapcitor electrode. We have studied nitrogen doped, nitrogen substituted and molybdenum substituted Mxenes in acidic electrolyte H$_{2}$SO$_{4}$ solution. By considering nitrogen doping at different sites, we found that the greatest capacitance is obtained for doping at functional sites. Our results agree well with the available experiment. We also found that the enhancement in capacitances due to nitrogen doping is due to amplifications in the pseudocapcitances. We propose that the primary mechanism leading to the enhanced value of the capacitances due to nitrogen doping is surface redox activity. The performances for substituted systems, on the other hand, are degraded in comparison to the pristine ones. This suggests that better storage capacities in Ti$_3$C$_{2}$O$_{2}$ electrode can be obtained by doping only. We provide insights into the reasons behind contrasting behaviour in doped and substituted systems and suggest ways to further improve the capacitances in doped system.
