Issue 16, 2016

Mo2C as a high capacity anode material: a first-principles study

Abstract

The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are systematically investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. However, the adsorption energies of these alkali and earth alkali elements decrease as the coverage increases due to the enhanced repulsion between the metal ions. We predict a significant charge transfer from the ad-atoms to the Mo2C monolayer, which indicates clearly the cationic state of the metal atoms. The metallic character of both pristine and doped Mo2C ensures a good electronic conduction that is essential for an optimal anode material. Low migration energy barriers are predicted as small as 43 meV for Li, 19 meV for Na and 15 meV for K, which result in the very fast diffusion of these atoms on Mo2C. For Mo2C, we found a storage capacity larger than 400 mA h g−1 by the inclusion of multilayer adsorption. Mo2C expands slightly upon deposition of Li and Na even at high concentrations, which ensures the good cyclic stability of the atomic layer. The calculated average voltage of 0.68 V for Li and 0.30 V for Na ions makes Mo2C attractive for low charging voltage applications.

Graphical abstract: Mo2C as a high capacity anode material: a first-principles study

Article information

Article type
Paper
Submitted
04 Cig 2016
Accepted
18 Cig 2016
First published
18 Cig 2016

J. Mater. Chem. A, 2016,4, 6029-6035

Mo2C as a high capacity anode material: a first-principles study

D. Çakır, C. Sevik, O. Gülseren and F. M. Peeters, J. Mater. Chem. A, 2016, 4, 6029 DOI: 10.1039/C6TA01918H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements