Quantum capacitance behavior of Ti2CO2/MoS2 heterostructures with 3d and 4d transition-metal doping

The storage capacity of capacity, quantum capacitance behavior, and atomic stability of O-defected, S-defected, 3d and 4d transition-metal (3d-TMs: Sc, Ti, V, Cr, Mn, Fe, Co, and Ni; 4d-TMs: Y, Zr, Nb, Mo, Ru, Rh, Pd, and Ag) doped Ti2CO2/MoS2 heterostructures were studied by density functional theory (DFT). Pristine Ti2CO2/MoS2 exhibited a high quantum capacitance of 1038.62 μF/cm2 at the positive potential. The appearance of O-vacancy in Ti2CO2-layer enhanced the capacitance of Ti2CO2/MoS2 at negative bias, and S-vacancy induced an obvious improvement of quantum capacitance at 0 V. After introducing various transition metals into modified Ti2CO2/MoS2 heterostructures, the doping in pristine structures increased the capacitance value to be 1182.71 μF/cm2 (Y-doping), while TM-doping in S-vacancy defected Ti2CO2/MoS2 systems induced a slight decrease of capacitance at positive potentials. For TM-doped O-defected Ti2CO2/MoS2, only Sc- and Y-doped systems exhibited higher quantum capacitance than the pristine Ti2CO2/MoS2, which were 1093.60 and 1096.26 μF/cm2. Due to the obvious advantage of capacitance of pristine Ti2CO2/MoS2 than Ti2CO2 or MoS2 single-layer at the positive bias, it can be used as effective anodes for high-capacitance supercapacitors, while 3d or 4d TM-doping had no significant enhancement in capacitance behaviors. The findings in this study were supposed to be theoretical data base to design high-performance supercapacitors.