Open AccessA systematical ab-initio review of promising 2D MXene monolayers towards Li-ion battery applications
Author(s) -
Uğur Yorulmaz,
İlker Demiroğlu,
Deniz Çakır,
Oğuz Gülseren,
Cem Sevik
Publication year - 2020
Publication title -
jphys energy
Language(s) - English
Resource type - Journals
ISSN - 2515-7655
DOI - 10.1088/2515-7655/ab9fe3
Subject(s) - mxenes , battery (electricity) , materials science , ion , ab initio , density functional theory , nanotechnology , monolayer , engineering physics , lithium (medication) , chemical physics , computational chemistry , chemistry , thermodynamics , physics , medicine , power (physics) , organic chemistry , endocrinology
Two-dimensional materials have been attracting increasing interests because of their outstanding properties for Lithium-ion battery applications. In particular, a material family called MXenes (M n+1 C n , where n = 1, 2, 3) have been recently attracted immense interest in this respect due to their incomparable fast-charging properties and high capacity promises. In this article, we review the state-of-the-art computational progress on Li-ion battery applications of MXene materials in accordance with our systematical DFT calculations. Structural, mechanical, dynamical, and electrical properties of 20 distinct MXene (M: Sc, Ti, V, Cr, Nb, Mo, Hf, Ta, W, and Zr) have been discussed. The battery performances of these MXene monolayers are further investigated by Li-ion binding energies, open circuit voltage values, and Li migration energy barriers. The experimental and theoretical progress up to date demonstrates particularly the potential of non-terminated or pristine MXene materials in Li ion-storage applications. Stability analyses show most of the pristine MXenes should be achievable, however susceptible to the development progress on the experimental growth procedures. Among pristine MXenes, Ti 2 C, V 2 C, Sc 2 C, and Zr 2 C compounds excel with their high charge/discharge rate prospect due to their extremely low Li diffusion energy barriers. Considering also their higher predicted gravimetric capacities, Sc, Ti, V, and Zr containing MXenes are more promising for their utilization in energy storage applications.