MXenes/graphene heterostructures for Li battery applications: a first principles study

Abstract

Heterostructure made of MXenes and graphene enhances the Li storage and increases the stability of the system for its application in a promising Li-ion battery.

MXene‐Based Anodes for Metal‐Ion Batteries

“…Computational studies of MXene/graphene heterostructures (where graphene and MXene layers stack alternately) have found that graphene is able to prevent restacking in scandium, titanium and vanadium M 2 CT X MXenes, and enhance mechanical stiffness, Li adsorption strength, and electric conductivity without compromising on Li diffusive mobility. Ti 2 CO 2 /graphene and V 2 CO 2 /graphene heterostructures exhibit the strongest Li binding energies (−1.43 eV at 1.49 V and −1.78 eV at 1.93 V respectively), and are predicted to swell no more than 5 % upon lithiation . Experimental studies have seen the development of an rGO/Ti 3 C 2 T X electrode made by filtration of a mixed colloid, and a range of 3D, porous rGO/Ti 3 C 2 T X foams made using hydrazine GO reduction .…”

“…Ti 2 CO 2 /graphene and V 2 CO 2 /graphene heterostructures exhibit the strongest Li binding energies (À 1.43 eV at 1.49 V and À 1.78 eV at 1.93 V respectively), and are predicted to swell no more than 5 % upon lithiation. [82,83] Experimental studies have seen the development of an rGO/Ti 3 C 2 T X electrode made by filtration of a mixed colloid, [84] and a range of 3D, porous rGO/ Ti 3 C 2 T X foams made using hydrazine GO reduction. [85] Most of these composites are comparable to pure Ti 3 C 2 T X in their cycling stability and the variation in capacity with rate, but they consistently show significantly higher absolute values of capacity.…”

MXene‐Based Composites: Synthesis and Applications in Rechargeable Batteries and Supercapacitors

“…[87] In addition, the stability of the individual models depends on their values, functional groups and elemental composition. [96,99] The lattice strain of the MXene phase further improves its excellent mechanical properties. [98] In addition, the F and OH groups limit the material's retention of metal ions because the O group exhibits superior cohesion to the others.…”

“…led to substantial research on graphene-based composites. [99] This composite can be synthesized by an in situ growth method [130] or ex situ mixing method. For example, in graphene/nanoparticle composites, the inserted nanoparticles are able to prevent the stacking of graphene nanofilms without decreasing the large surface area or diminishing their electrical properties.…”

“…[38][39][40][41] As an example, Nb 2 C, Nb 2 CF 2 , Nb 2 C(OH) 2 and Ti 3 C 2 are found to be metallic conductors whereas Ti 3 C 2 T x is a semiconductor. [99] Therefore, it is desirable to reduce the content of OH and F groups. [237][238][239] These groups have also been reported to combine with some molecules to achieve a delamination effect.…”