Journal
PHYSICS LETTERS A
Volume 384, Issue 27, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.physleta.2020.126688
Keywords
Metal-ions; Batteries; High capacitance; First principle method; Molybdenum carbide; Nanosheets
Categories
Ask authors/readers for more resources
This contribution presents a theoretical investigation of monovalent metal-ion adsorption and diffusion on two-dimensional (2D) buckled nanostructure of molybdenum carbide (MoC) by using the first principle method. We find that buckled MoC nanostructure exhibits great stability, semiconducting electronic property, and high performance as electrode material. Interestingly, Crystal Orbital Hamilton population (COHP) method results show that buckled MoC is chemically stable in a wide range of temperatures, and various Li, Na, ions adsorbed configurations, which is beneficial for anode materials. Especially, single-layer MoC exhibits a superior theoretical capacity of 993.16 mAhg(-1) for Li-ions and 496.58 mAh g(-1) for Na/K-ions. The storage capacity of 1200 mA hg(-1) is found for the adsorption of ions on multilayer bulk MoC. Moreover, migration energy barriers are predicted as 0.38 eV for Li, 0.32 eV for Na, and 0.24 eV for K; these remarkable results determine the applicability of buckled MoC as ideal anode material for metal-ion battery applications. (C) 2020 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available