MXenes <i>à la Carte</i>: Tailoring the Epitaxial Growth Alternating Nitrogen and Transition Metal Layers.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 35867997.
- Also identified by DOI 10.1021/acsnano.2c04029 and PMC identifier 9881142.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
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 M<sub>2</sub>X stoichiometry reveal an easy initial N<sub>2</sub> fixation and dissociation, where N<sub>2</sub> 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 M<sub>2</sub>XN<sub>2</sub> MXenes. Moreover, the further covering with metal adlayers is found to be thermodynamically driven and stable, especially when using early transition metal atoms. The most restrictive analyzed criterion is the N<sub>2</sub> adsorption and dissociation at nearly full N-covered adlayers, which is yet achievable for almost half of the explored M<sub>2</sub>X seeds. The present results unfold the possibility of expanding, controlling, and tuning the composition, width, and structure of the MXene family.