English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Open

Presents the pdf analysis as premium feature

PDF Analysis

Insights

Presents the summarisation as premium feature

Summarisation

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

3D titanium carbonitrides TiCxNy possess excellent physical, chemical, andmechanical properties, attractive for various industrial applications. Mostrecently, the uncommon nano-sized layers of 2D-like titanium carbonitrides werefabricated from MAX phases. Herein, the structural, electronic properties andstability of these new compounds as well as their hydroxylated derivatives -so-called MXenes Ti3C2-xNx and Ti3C2-xNx(OH)2 are probed by means of SSC-DFTBcalculations. The genesis of the properties is discussed in the sequence:binary MXenes Ti3C2 (Ti3N2) -> their hydroxylated forms Ti3C2(OH)2 (Ti3N2(OH)2)-> pristine MXene Ti3C2-xNx -> hydroxylated Ti3C2-xNx(OH)2. Our results showthat the examined materials are metallic-like. The most favorable type ofOH-covering is presented by the occupation of the hollow sites between threeneighboring carbon (nitrogen) atoms. The formation of 2D MXene carbonitrideswith random distribution of C and N atoms was found to be thermodynamicallymore favorable.

2D titanium carbonitrides and their hydroxylated derivatives: Structural, electronic properties and stability of MXenes Ti3C2-xNx and Ti3C2-xNx(OH)2