過渡金屬量子電容的DFT計算及空位摻雜Sc2CF2 Mxene超級電容器之應用

Abstract

中文摘要 Mxenes被視為是超級電容器中潛在的電極材料。研究表明可以透過摻雜、缺陷改變電極材料的電子結構，進而改善量子電容。此篇文獻研究摻雜不同的過渡金屬(TM)的MXenes之量子電容，透過理論計算量子電容CQ以及儲存電荷Q，一共13種包含3d、4d、5d的過渡金屬摻雜以及空位摻雜Sc2CF2，分別命名為TM@PS以及VS。研究發現3d TM原子的摻雜可以有效的調節原始Sc2CF2的磁性，並且改進了Sc2CF2基材料的CQ及Q，更進一步的改變電極材料的電極類型。 在水性以及離子/有機系統， PS、VS、Y@PS 、Mn@PS適合當作非對稱超級電容器的陰極材料。而在離子/有機系統中，V@PS、Zr@PS、Nb@PS、Hf@PS、Ta@PS適合作為陽極材料。Fe@PS在水性系統中適合作為對稱超級電容器電極材料，但在離子/有機系統中適合非對稱超級電容器之陰極材料。

Abstract MXenes are considered potential electrode materials in supercapacitors. Research indicates that modifying the electronic structure of electrode materials through doping and defects can enhance quantum capacitance. This study investigates the quantum capacitance (CQ) and charge storage (Q) of MXenes doped with different transition metals (TM), including 3d, 4d, and 5d TMs, and vacancy-doped Sc2CF2, labeled as TM@PS and VS, respectively. The research finds that doping with 3d transition metal atoms effectively tunes the magnetism of pristine Sc2CF2 and improves its CQ and Q, thereby further altering the electrode type of the material. In aqueous and ion/organic systems, Mn@PS serves as an excellent cathode material, while PS, VS, and Y@PS are suitable as cathode materials for asymmetric supercapacitors. In ion/organic systems, V@PS, Zr@PS, Nb@PS, Hf@PS, and Ta@PS are suitable as anode materials. Fe@PS is suitable as an electrode material for symmetric supercapacitors in aqueous systems but functions as a cathode material for asymmetric supercapacitors in ion/organic systems.