Synthesis of Ti 2 B 2 Cl x MBenes in Molten Salts From Theoretical and Experimental Perspectives

Abstract

ABSTRACT The unique properties and application possibilities of two‐dimensional (2D) materials motivate the exploration of different nanolaminated compounds. Here, by using a molten salt approach, we selectively etch Ti 2 InB 2 with ZnCl 2 to produce a multilayer (ml) Ti 2 B 2 Cl x MBene. Upon etching, indium atoms are completely removed from the precursor and replaced by chlorine surface terminations with a coverage of 1.1 < x < 1.4. Further, in situ x‐ray diffraction indicates a direct biphasic transformation from Ti 2 InB 2 to ml‐MBene, with no signs of intermediate phase formation. A computational framework based on density functional theory further corroborates these experimental observations by showing a negative reaction free energy for the formation of ml‐MBene, favourable over all competing processes. In addition, A‐element substitution into the 3D Ti 2 ZnB 2 phase is predicted to be endergonic, consistent with the absence of experimental evidence for its formation. Initial Li‐ion battery performance evaluation showed a stable discharge capacity similar to or better than MAX phases and other borides. Altogether, the theoretical framework combined with materials synthesis and characterization provides a general approach for 2D materials development, for further expansion of the family of 2D materials.

The authors' abstract, as published at the source. Advanced Materials, 2026 · DOI ↗