Theoretical Evaluation of Properties and Behaviors of LiFeSO4F as a Li-ion Battery Cathode Material: a DFT Study

Q: How can I download an article?

To download an article from SID, first log in to the site, search for the article title, and click on the 'Download Article' option.

Q: How can I download an ISI article?

To download an ISI article on SID, enter the keyword or article title in the search bar, view the relevant results, click on the desired article, and select the 'Download Article' option.

Q: How can I access the SID database?

To access the SID database, visit SID.ir, create an account, and log in to access scientific resources.

Q: Is downloading articles from SID free?

Some articles on SID are available for free, while others require payment. Details are specified on the article's page.

Momeni Masoud; Kalantarian Mohammad Mahdi; Hafizi Mahziar

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Journal Paper

Paper Information

Journal: JOURNAL OF ADVANCED MATERIALS AND TECHNOLOGIES Year:2020 | Volume:8 | Issue:4 Page(s): 49-56

Download Full-Text

Persian Verion

View:

528

Download:

Cites:

Information Journal Paper

Title

Theoretical Evaluation of Properties and Behaviors of LiFeSO4F as a Li-ion Battery Cathode Material: a DFT Study

Author(s)

Momeni Masoud | Kalantarian Mohammad Mahdi | Hafizi Mahziar | Issue Writer Certificate

Keywords

BatteryQ1

Li-ionQ2

cathodeQ1

Density Functional TheoryQ1

LiFeSO4FQ1

Abstract

cathode is the most important part of Li-ion batteries and it determines performance and behavior of these energy storage devices. LiFeSO4F as a cathode material with Tavvorite structure and C2/c space group is investigated by Density Functional Theory (DFT) using Wine2k program package. Calculation were performed by different methods GGA, GGA+U and PBE-Fock-α (a Hybrid Functionals method, HF). Structural calculations were demonstrated structural stability after Lithium ion extraction. Theoretical voltage was evaluated, using total energy of the considered structures. The most agreeable calculated voltage in comparison with the experimental value (3. 9 V) belongs to HF method. According to obtained Density of States (DOS) diagrams, lithiated structure is n-type semiconductor and delithiated structure is p-type semiconductor. This material had been suggested as a potentially high rate capable cathode due to its unclose structure and high diffusion coefficient of Li-ions in the structure; however, inversely-biaseddiode phenomenon turns it as low rate capable in comparison with oxide cathode materials. For the first time, internistlike and extrinsic-like band gap were calculated and reported for the cathode material.

Cites

No record.

References

No record.

Cite

APA: Copy

Momeni, Masoud, Kalantarian, Mohammad Mahdi, & Hafizi, Mahziar. (2020). Theoretical Evaluation of Properties and Behaviors of LiFeSO4F as a Li-ion Battery Cathode Material: a DFT Study. JOURNAL OF ADVANCED MATERIALS AND TECHNOLOGIES, 8(4 ), 49-56. SID. https://sid.ir/paper/252483/en

Vancouver: Copy

Momeni Masoud, Kalantarian Mohammad Mahdi, Hafizi Mahziar. Theoretical Evaluation of Properties and Behaviors of LiFeSO4F as a Li-ion Battery Cathode Material: a DFT Study. JOURNAL OF ADVANCED MATERIALS AND TECHNOLOGIES[Internet]. 2020;8(4 ):49-56. Available from: https://sid.ir/paper/252483/en

IEEE: Copy

Masoud Momeni, Mohammad Mahdi Kalantarian, and Mahziar Hafizi, “Theoretical Evaluation of Properties and Behaviors of LiFeSO4F as a Li-ion Battery Cathode Material: a DFT Study,” JOURNAL OF ADVANCED MATERIALS AND TECHNOLOGIES, vol. 8, no. 4 , pp. 49–56, 2020, [Online]. Available: https://sid.ir/paper/252483/en

Related Journal Papers