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All Journal Spektra: Jurnal Fisika dan Aplikasinya Wahana Fisika : Jurnal Fisika dan Terapannya
Edi Suprayoga
Badan Riset dan Inovasi Nasional
Aerospace Engineering Astronomy Earth & Planetary Sciences Electrical & Electronics Engineering Energy Engineering Materials Science & Nanotechnology Physics

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THE DENSITY FUNCTIONAL THEORY STUDY OF Li-ION DIFFUSION IN Na-DOPED Li4Ti5O12 AS LITHIUM-ION BATTERY ANODE Achda Fitriah; Anugrah Azhar; Adam Badra Cahaya; Edi Suprayoga; Muhammad Aziz Majidi
Spektra: Jurnal Fisika dan Aplikasinya Vol 7 No 3 (2022): SPEKTRA: Jurnal Fisika dan Aplikasinya, Volume 7 Issue 3, December 2022
Publisher : Program Studi Fisika Universitas Negeri Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21009/SPEKTRA.073.04

Abstract

Spinel phase lithium titanate (Li4Ti5O12 or LTO) has been studied as an alternative anode material with a “zero-strain” characteristic structure to improve safety, cycling stability, and rate performance. LTO offers stable Li-ion diffusion at a higher charge-discharge rate without noticeable structural change. However, LTO exhibits low electronic conductivity and low Li-ion diffusion compared to graphite-based anode materials, limiting its rate capability. In this study, we investigate the impact of Na atom doping on the diffusion rate in the Li4Ti5O12 (LTO) spinel phase using the density functional theory (DFT). Based on the nudged elastic band (NEB) calculation, we obtain the energy barrier values and each diffusion pathway, with barrier energy varying about 0.3~0.4 eV and affecting the value of the diffusion constant obtained. The study reveals the role of Na atom doping in the lithium-ion diffusion in NaxLi4-xTi5O12 for battery anode material.
Analisis Sifat Elektronik LaFeO3 co-doping Gd dan Co menggunakan Density Functional Theory dengan Generalized Gradient Approximation-Perdew--Burkew--Ernzerhof revised for solids untuk Aplikasi Sensor Gas Aseton Hendi Haryadi; Edi Suprayoga; Endi Suhendi
Wahana Fisika Vol 7, No 2 (2022): December
Publisher : Universitas Pendidikan Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.17509/wafi.v7i2.51439

Abstract

An analysis of the electronic properties of the LaFeO3 couple doping Gd and Co for acetone gas sensors has been carried out using Density Functional Theory with Generalized Gradient Approximation-Perdew-Burkew-Ernzerhof revised for solids (GGA-PBEsol). Changes in the electronic properties resulting from the adsorption mechanism are discussed here. The simulation results show that the band gap energy for LaFeO3 co-doped Gd and Co before and when exposed to acetone gas molecules are ± 0.501 eV and ± 0.103 eV respectively, with adsorption energy of 0.458 eV. This change in band gap energy indicates that an adsorption-oxidation mechanism has occurred in the system, which is supported by the adsorption energy data. This mechanism is the basic mechanism for gas sensors to work. With this mechanism, LaFeO3 co-doping Gd and Co can be used as candidates for gas sensor applications, especially for acetone gas.
Co-Authors Achda Fitriah Azhar, Anugrah Cahaya, Adam Badra Endi Suhendi Hendi Haryadi Majidi, Muhammad Aziz