Related papers: Predicting the pseudocapacitive windows for MXene …
Using Density functional theory (DFT) in conjunction with a solvation model we have investigated the phenomenon of eletrode-electrolyte interaction at the electrode surface and its consequences on the electrochemical properties like the…
Monolayer group VI transition metal dichalcogenides have recently emerged as semiconducting alternatives to graphene in which the true two-dimensionality (2D) is expected to illuminate new semiconducting physics. Here we investigate…
Materials exhibiting multiple stable phases can be used as functional components in electronic and optical applications if the phase transition is controllable. Group-VI transition metal dichalcogenides (TMDs, MX$_2$, where M=Mo, W and X =…
The two-dimensional transition metal carbide/nitride family (MXenes) has garnered significant attention due to their highly customizable surface functional groups. Leveraging modern material science techniques, the customizability of MXenes…
A potential application of two-dimensional (2D) MXenes, such as Ti2CTx and Ti3C2Tx, is energy storage devices, such as supercapacitors, batteries, and hydride electrochemical cells, where intercalation of ions between the 2D layers is…
Electrochemical capacitors with pure electric double layer capacitance are so far largely been limited to carbon materials only. Conventional metal oxides with Faradaic pseudocapacitance substantially suffer from material instability at…
Titanium carbide and nitride MXenes are two-dimensional inorganic materials that exhibit noteworthy physical and chemical properties. These materials are considered for a variety of technological applications, ranging from energy harvesting…
Two-dimensional (2D) transition-metal carbides and nitrides (MXenes) show impressive performance in applications, such as supercapacitors, batteries, electromagnetic interference shielding, or electrocatalysis. These materials combine the…
Density functional theory simulations with conventional (PBE) and hybrid (HSE06) functionals were performed to investigate the structural and electronic properties of MXene monolayers, \ce{Ti_{n+1}C_n} and \ce{Ti_{n+1}N_n} ($n$ = 1--9) with…
Understanding degradation processes in lithium ion batteries is essential for improving long term performance and advancing sustainable energy technologies. Tin selenide (SnSe) has emerged as a promising anode material due to the high…
We present results of an approach to incorporate redox-active manganese oxide into the 3-dimensional porous structure of carbon xerogels under self-limiting electroless conditions. By varying the structure of the carbon backbone, we found…
(2D) lateral heterostructures (LH) combining Ti$_2$C and Ta$_2$C MXenes were investigated by means of first-principles calculations. Our structural and elastic properties calculations show that the lateral Ti$_2$C/Ta$_2$C heterostructure…
The properties of MXenes, a new group of quasi-two-dimensional d-metal carbide or nitride nanomaterials derived by chemical exfoliation from the MAX phases, can be very sensitive to the presence of surface functional groups. Herein, the…
Adding thermal conductivity enhancements to increase thermal power in solid-liquid phase-change thermal energy storage modules compromises volumetric energy density and often times reduces the mass and volume of active phase change material…
Two-dimensional (2D) superconductors attracted growing interest in condensed-matter physics research. In this work, we explore the superconducting properties of surface-functionalized, out-of-plane ordered double transition-metal MXenes…
Since the discovery of MgB2 with Tc=39K, various metal diborides of MB2 have been intensively studied to find possible conventional high-temperature superconductors. A possible 2D structure of the metal diboride has been shown to be in the…
MXenes are a family of two-dimensional (2D) carbides and nitrides that display extraordinary electrical, optical, chemical, and electrochemical properties. There is a perception that MXenes are unstable and degrade quickly, limiting…
The functioning of 2D d2, d3, and d4 transition metal carbides as CO2 conversion catalysts has been proved by well resolved density functional theory (DFT) and DFT+U theoretical calculations. Whilst MXenes from the d2 series (M = Ti, Zr,…
MXenes are a family two-dimensional transition metal carbide and nitride materials, which often exhibit very good metallic conductivity and are thus of great interest for applications in, e.g., flexible electronics, electrocatalysis, and…
Composite materials achieved by including transition-metal oxides with different structures and morphologies in sulfur are suggested as scalable cathodes for high-energy lithium-sulfur (Li-S) batteries. The composites contain 80 wt.% sulfur…