Ab-initio Evaluation of organic/MOF based cathode materials for Li/Na ion batteries

Publish Year: 1400
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:

LBC01_035

تاریخ نمایه سازی: 6 مهر 1401

Abstract:

This So far, lithium-ion batteries (LIBs) have achieved great success in the field of energy storage. However, the insufficiency of lithium resource is difficult to adapt the tremendous market demand [۱,۲]. Recently, sodium-ion batteries (SIBs) and potassium-ion batteries (KIBs) have attracted considerable research interest due to natural abundance and low cost. More importantly, potassium possesses a moderate standard redox potential (_۲.۹۳ V vs. K+/K), closing to that of Li+/Li (_۳.۰۴ V) and lower than that of Na+/Na (_۲.۷۱ V) [۳]. In principle, KIBs might manifest higher energy density than SIBs. Currently, various electrode materials for SIBs and KIBs have been reported continuously [۴–۶]. Metal-organic frameworks (MOFs) have gained increased attention due to their unique features, including tunable pore sizes, controllable structures and a large specific surface area. In addition to their application in gas adsorption and separation, hydrogen storage, optics, magnetism and organic drug carriers, MOFs also can be used in batteries and supercapacitors which have attracted the researcher’s attention. Based on recent studies, this review describes the latest developments about MOFs as battery electrode materials which are used in lithium–ion and lithium–sulfur batteries. A noble evaluation approach of electrical properties is proposed for electrode materials of batteries (and the other similar electrochemical systems), assuming reacted-unreacted structure interface acts as a semiconductor junction. Density of state (DOS) diagrams, calculated by different methods of density functional theory (DFT), for practically important case studies are used to explain the approach. The approach allocates a value for each assessed electrode material, providing a semi-quantitative criterion of rate-capability to make a comparison between the materials. The reacted and unreacted structures are electrically joined; therefore, to complete the electrical conduction process electric charge carriers have to transfer across these two structures. The approach is inclusive while it simultaneously considers the band-gaps, DOS bands’ configurations, semiconductor junction features, and configuration of the structures regarding the electric field direction in the cell. It helps to understand underlying mechanisms as well as justification, prediction and design of the relevant electrochemical systems.

Authors

H Yousefi Mashhour

School of Physics Iran University of Science & Technology Narmak, Tehran ۱۶۸۴۶۱۳۱۱۴ Iran.

A Namiranian

School of Physics Iran University of Science & Technology Narmak, Tehran ۱۶۸۴۴ Iran.

M.M Kalantarian

Ceramic Department, Materials and Energy Research Centre, PO Box ۳۱۷۸۷-۳۱۶, Tehran, Iran.