The role of oxygen in the synthesis of the MoCT MXene from the MoGaC MAX phase.

MAX phases are layered materials that have been known for over 60 years and MXenes are their metaphorical children, a family of two-dimensional (2D) materials that appeared in 2011. MXenes are often synthesised by etching out the layers of the A element of their parent MAX phases. The remaining 2D MXene layers are very reactive and spontaneously become covered by a layer called the surface termination.

MXenes : Tailoring the Epitaxial Growth Alternating Nitrogen and Transition Metal Layers.

A high-throughput analysis based on density functional simulations underscores the viable epitaxial growth of MXenes by alternating nitrogen and metal adlayers. This is supported by an exhaustive analysis of a number of thermodynamic and kinetic thresholds belonging to different critical key steps in the course of the epitaxial growth. The results on 18 pristine N- and C-based MXenes with MX stoichiometry reveal an easy initial N fixation and dissociation, where N adsorption is controlled by the MXene surface charge and metal d-band center and its dissociation controlled by the reaction energy change.

First-Principles Calculations on the Adsorption Behavior of Amino Acids on a Titanium Carbide MXene.

Due to their vast range of promising biomedical and electronic applications, there is a growing interest in bioinorganic lamellar nanomaterials. MXenes are one such class of materials, which stand out by virtue of their demonstrated biocompatibility, pharmacological applicability, energy storage performance, and feasibility as single-molecule sensors. Here, we report on first-principles predictions, based on density functional theory, of the binding energies and ground-state configurations of six selected amino acids (AAs) adsorbed on O-terminated two-dimensional titanium carbide, TiCO.