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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20501 - Materials engineering

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

COMPUTATIONAL MATERIALS SCIENCE

ISSN

0927-0256

e-ISSN

1879-0801

Svazek periodika

202

Číslo periodika v rámci svazku

110936

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

11

Strana od-do

„110936-1“-„110936-11“

Kód UT WoS článku

000707323600002

EID výsledku v databázi Scopus

2-s2.0-85116894354