Graphene/Phosphorene nano-heterostructure as a potential anode material for (K/Na)-ion batteries: Insights from DFT and AIMD

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26620%2F22%3APU142205" target="_blank" >RIV/00216305:26620/22:PU142205 - isvavai.cz</a>

Result on the web

<a href="https://www.sciencedirect.com/science/article/pii/S0927025621006364?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0927025621006364?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.commatsci.2021.110936" target="_blank" >10.1016/j.commatsci.2021.110936</a>

Result language

angličtina

Original language name

Graphene/Phosphorene nano-heterostructure as a potential anode material for (K/Na)-ion batteries: Insights from DFT and AIMD

Original language description

Rechargeable Potassium and Sodium-ion batteries started to receive a vast amount of attention in recent years against their Lithium-ion counterparts. However, the development of a high-performing anode material for these ion batteries is still to be explored. In this work, we conduct a first-principles study on the adsorption and diffusion behaviors of Potassium (K) and Sodium (Na) in a Graphene/Phosphorene (G/P) van der Waals nanoheterostructure, in order to assess its suitability as an anode for both K-ion and Na-ion batteries. We investigate the electrochemical properties of the system, including binding energies, band structure, ion diffusivity outside and in-side the G/P system, as well as the heterostructure's stability at a high metallic coverage. The calculated binding energies for K and Na are -2.69 eV and -2.42 eV, respectively, which are strong enough to prevent metallic clustering during the cycling. The diffusion of K/Na within G/P's regions shows strong directional anisotropy with a low diffusion barrier of 0.04 eV for K and 0.05 eV for Na along the zigzag direction. We also observe that the addition of K/Na atoms into the G/P system turns its semi-metallic nature into a metallic one. Moreover, we demonstrate that the intercalation of K/Na atoms within the G/P structure give low operating potentials of approximately 0.29 V for K and 0.58 V for Na. Thus, the nano-heterostructure can provide a theoretical storage capacity of 433 mAh/g and 580 mAh/g respectively for K and Na. Finally, the thermal stability of a fully potassiated/sodiated G/P system at room temperature is revealed by the ab-initio MolecularDynamics (AIMD) calculations. Considering all these properties, we conclude that the G/P nano-heterostructure can be considered as a good candidate for negative-electrode-materials for both K- and Na-ion batteries.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

20501 - Materials engineering

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2022

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

COMPUTATIONAL MATERIALS SCIENCE

ISSN

0927-0256

e-ISSN

1879-0801

Volume of the periodical

202

Issue of the periodical within the volume

110936

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

11

Pages from-to

„110936-1“-„110936-11“

UT code for WoS article

000707323600002

EID of the result in the Scopus database

2-s2.0-85116894354