Exploring the physicochemical role of Pd dopant in promoting Li-ion diffusion dynamics and storage performance of NbS₂ at the atomic scale

Abstract

The two-dimensional layered niobium disulfide (NbS2), as a kind of anode material for Li-ion batteries, has received great attention because of its excellent electronic conductivity and structural stability. However, the...

First principles study of layered scandium disulfide for use as Li-ion and beyond-Li-ion batteries

“…One possible method commonly used to modify the properties of electrodes is through the introduction of other elements, in particular substitution with transition metals [55][56][57] or lithium. 13 We consider the substitution of these metals in place of the scandium, which can be achieved through additional precursor materials.…”

Molecular modulation strategies for two-dimensional transition metal dichalcogenide-based high-performance electrodes for metal-ion batteries

“…Similar to introducing defects into TMDs, heteroatom doping is also an effective strategy to modulate the local properties of TMDs, which has been reported to improve the conductivity, expand the interlayer spacing, and enhance the atom adsorption capacity of TMDs. [164][165][166] The doped atoms can be divided into two categories: metal heteroatoms, such as Mn, Zn, Fe, Co, Ni, Cu, Re, Pd, Sn, and Au, 50,[167][168][169][170][171][172][173][174] and non-metal heteroatoms, such as N, O, As, P, F, Cl, Br, I, H, and B. 51,170,[174][175][176] The dopant type is an important factor that affects the electrochemical performance of TMDs.…”

“…170,204 For example, by manipulating the bond length, the interlayer spacing can be modulated, 164,205 and the enhanced bond energy can stabilize the intercalation reaction, although it will make it more difficult for the conversion reaction to occur. 168,169 The additional chemical bond formation in TMDs shows more possibilities in comparison and has therefore been studied more extensively. For instance, covalent interactions usually exist between the introduced guests and the transition metals or chalcogens in TMDs so they can be stably bonded at room temperature and modulate the TMDs' properties.…”