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

ABSTRACT: 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 M₂X stoichiometry reveal an easy initial N₂ fixation and dissociation, where N₂ adsorption is controlled by the MXene surface charge and metal d-band center and its dissociation controlled by the reaction energy change. Furthermore, formation energies indicate the plausible formation of N-terminated M₂XN₂ MXenes. Moreover, the further covering with me

SUBMITTER: Gouveia JD 

PROVIDER: S-EPMC9881142 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature