Pivotal Role of Surface Terminations in MXene Thermodynamic Stability.

ABSTRACT: MXenes, i.e., two-dimensional transition metal carbides and nitrides, have been reported as promising materials for various applications, including energy storage, biomedicine, and electronics. The family of MXenes has proliferated, and the chemical space of synthesized MXenes has expanded to 13 transition metals and a dozen elements in surface terminations. The diverse chemistry of MXenes enables systematical tuning of MXene properties to meet the needs of target applications. However, synthesizing new MXene compositions largely relies on a trial-and-error approach. To overcome it, computational predictions of MXene compositions that are thermodynamically stable are crucial to rationalize experimental efforts. Here, we report a comprehensive computational screening for thermodynamically s

SUBMITTER: Rems E 

PROVIDER: S-EPMC11500292 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature