Related papers: MXene's Surface Functionalization Patterns and The…
As the energy storage ecosystem evolves beyond lithium, MXenes, a versatile family of 2D materials derived from MAX phases, have emerged as promising candidates for next-generation energy storage electrodes due to their tunable surface…
Ti$_3$C$_2$T$_X$ nano-sheets (MXenes) are an emerging class of two-dimensional materials with outstanding potential to be employed in energy storage, catalysis, and triboelectric applications, on length scales ranging from the nano- to…
Two-dimensional transition metal carbides (MXenes), especially their few-layered nanosheets, have triggered burgeoning research attentions owing to their superiorities including extraordinary conductivity, accessible active surface, and…
Two dimensional multiferroics inherit prominent physical properties from both low dimensional materials and magnetoelectric materials, and can go beyond their three dimensional counterparts for their unique structures. Here, based on…
Using first-principles calculations based on density functional theory and non-equilibrium Green's functions, we characterized the effect of surface termination on the electronic transport properties of nanoscale Cu slabs. With ideal, clean…
MXenes, a new class of two dimensional materials with several novel properties, are usually prepared from their MAX phases by etching out the A element using strong chemical reagents. This results in passivation of the surfaces of MXene…
Developing scalable and environmentally benign anticorrosion coatings is critical for protecting steel infrastructure in chloride-rich environments. Here, a nacre-inspired multilayer epoxy coating reinforced with four MXene systems is…
MXenes are a class of 2D/layered materials which are highly conductive, hydrophilic, have a large electrochemical surface area and are easily processible into electrodes for energy applications. Since the discovery of MXenes over ten years…
The family of MAX phases and their derivative MXenes are continuously growing in terms of both crystalline and composition varieties. In the last couple of years, several breakthroughs have been achieved that boosted the synthesis of novel…
Two-dimensional transition metal dichalcogenides represent an emerging class of materials exhibiting various intriguing properties, and integration of such materials for potential device applications will necessarily encounter creation of…
Enhancement of the chemical activity of graphene is evidenced by first-principles modelling of chemisorption of the hydrogen, fluorine, oxygen and hydroxyl groups on strained graphene. For the case of negative strain or compression,…
Transition Metal Dichalcogenides (TMDs) are one of the most studied two-dimensional materials in the last 5-10 years due to their extremely interesting layer dependent properties. Despite the presence of vast research work on TMDs, the…
One of the most explored MXenes is Ti3C2Tx, where Tx is designated to inherently form termination species. Among many applications, Ti3C2Tx is a promising material for energy storage, energy conversion, and CO2-capturing devices. However,…
Interactions of two-dimensional MXene sheets and electron beam of (scanning) transmission electron microscope are studied via first-principles calculations. We simulated the knock-on displacement threshold for Ti$_3$C$_2$ MXene sheet via ab…
3D titanium carbonitrides TiCxNy possess excellent physical, chemical, and mechanical properties, attractive for various industrial applications. Most recently, the uncommon nano-sized layers of 2D-like titanium carbonitrides were…
Understanding charge transport in networks of two-dimensional crystals is essential for developing reliable applications such as chemiresistors or electromagnetic shields. For this purpose, intra- and inter-flake contributions to the…
Two-dimensional transition metal carbides and nitrides (MXenes) are an emerging class of atomically-thin superconductors, whose characteristics are highly prone to tailoring by surface functionalization. Here we explore the use of hydrogen…
The recently discovered surface-group-dependent superconductivity in Nb$_2$C-MXene fabricated by the molten salts method is attracting wide attention. However, regarding the superconductivity of Nb$_2$C-MXene with functional F groups…
The compressive and post-buckling behavior of Ti2C and Ti2CO2 MXene nanosheets is studied using large-scale reactive molecular dynamics simulations. Nanosheets are subjected to uniaxial, biaxial, and shear loads to investigate their…
We compute from first principles the electronic, vibrational, and transport properties of four known MXenes compound : Ti3C2, Ti3C2F2, Ti3C2(OH)2, and Ti2CF2. We study the effect of different surface terminations and monosheet thickness on…