Work

High-throughput screening of medium-entropy MXene-based supercapacitors

Year: 2025

Type: article

Abstract: MXenes, a class of 2D transition metal nitrides and carbides, continues to attract attention as a promising material for supercapacitor applications. This study presents a high-throughput screening of both single-metal and medium-entropy MXenes using Density Functional Theory (DFT), in particular, the M2C and M3C2 structures, comprising of such M's as Ti, V, Nb, Cr, Ta, and Mo. The systematically evaluated quantum capacitance of these materials reveals that Nb3C2 exhibits the highest capacitance of 5983.8 μF/cm 2 amongst single-metal MXenes, while (TiVCrTa)0.75C2 and (TiCrNbTa)0.5C lead amongst medium-entropy variants with capacitances of 4706.3 and 3238.8 μF/cm 2 , respectively. The results highlight a synergistic enhancement in quantum capacitance due to multi-metal configurations of which the linear combinations of single-metal counterparts may not predict. Moreover, the ab initio molecular dynamics (AIMD) simulations further demonstrate the dynamic behaviour of quantum capacitance and the role of phonon-induced fluctuations, leading to the quantum coherence of 3.5 femtoseconds. This work paves down a theoretical foundation for guiding experimental efforts toward the design of next-generation MXene-based supercapacitors.

Source: Journal of Energy Storage

DOI: 10.1016/j.est.2025.118984

Authors: Mohsen Tamtaji, Mohammad Kazemeini, Jafar Abdi, Hossein Nikoofard

Institutions: Sharif University of Technology, University of Shahrood

Language: English

Topic: MXene and MAX Phase Materials

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,560

Funders: Sharif University of Technology, Iran National Science Foundation, Shahrood University of Technology