Understanding the lithiation mechanisms of pyrenetetrone-based carbonyl compound as cathode material for lithium-ion battery: Insight from first principle density functional theory

Structural and electronic properties of a new fluorine-free cathode material of polyanionichydroxysulfates, LiFeSO4OH withcaminitestructure are studied using first principles density functional theory. From the calculated result, it reveals that antiferromagnetic configuration is more stable compared to ferromagnetic and non-magnetic configuration. Meanwhile, the density of state calculation divulges that this material exhibited large d-d type of band gap and would behave as a Mott-Hubbard insulator. Thus, this behaviour can lead to poor electronic conductivity.

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Controlling the Lithium Intercalation Voltage in the Li(Mn1-xNix)2O4 Spinel via Tuning of the Ni Concentration: a Density Functional Theory Study

South African Journal of Chemistry ◽

10.17159/0379-4350/2021/v74a2 ◽

2021 ◽

Vol 74 ◽

Author(s):

Kemeridge T. Malatji ◽

David Santos-Carballal ◽

Umberto Terranova ◽

Phuti E. Ngoepe ◽

Nora H. de Leeuw

Keyword(s):

Solid Solution ◽

Density Functional Theory ◽

Cathode Material ◽

Lithium Ion Batteries ◽

Density Functional ◽

Lithium Ion ◽

Lithium Intercalation ◽

Functional Theory ◽

Teller Distortion ◽

Wide Range

ABSTRACT LiMn2O4 spinel is a promising cathode material for secondary lithium-ion batteries. Despite showing a high average voltage of lithium intercalation, the material is structurally unstable, undergoing lowering of the crystal symmetry due to Jahn-Teller distortion of the six-fold Mn3+ cations. Although Ni has been proposed as a suitable substitutional dopant to improve the structural stability of LiMn2O4 and enhance the average lithium intercalation voltage, the thermodynamics of the Ni incorporation and its effect on the electrochemical properties of this spinel material are not yet known. In this work, we have employed density functional theory calculations with a Hubbard Hamiltonian (DFT+u) to investigate the thermodynamics of cation mixing in the Li(Mn1_xNix)2O4 solid solution. Our results suggest LiMn1.5Ni0.5O4 is the most stable composition from room temperature up to at least 1000 K, in agreement with experiments. We also found that the configurational entropy is much lower than the maximum entropy at 1000 K, indicating that higher temperatures are required to reach a fully disordered solid solution. A maximum average lithium intercalation voltage of 4.8 eV was calculated for the LiMn1.5Ni0.5O4 composition, which is very close to the experimental value. The temperature was found to have a negligible effect on the Li intercalation voltage of the most stable composition. The findings reported here support the application of LiMn1.5Ni0.5O4 as a suitable cathode material for lithium-ion batteries, with a highly stable voltage of intercalation under a wide range of temperatures. Keywords: Spinel, equilibrium concentration, mixing thermodynamics, solid-state chemistry and lithium voltage of intercalation.

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Thermodynamic and redox properties of graphene oxides for lithium-ion battery applications: a first principles density functional theory modeling approach

Physical Chemistry Chemical Physics ◽

10.1039/c6cp02692c ◽

2016 ◽

Vol 18 (30) ◽

pp. 20600-20606 ◽

Cited By ~ 22

Author(s):

Sunghee Kim ◽

Ki Chul Kim ◽

Seung Woo Lee ◽

Seung Soon Jang

Keyword(s):

Density Functional Theory ◽

Lithium Ion Battery ◽

Thermodynamic Stability ◽

First Principles ◽

Density Functional ◽

Electrode Materials ◽

Lithium Ion ◽

Redox Properties ◽

Graphene Oxides ◽

Functional Theory

Understanding the thermodynamic stability and redox properties of oxygen functional groups on graphene is critical to systematically design stable graphene-based positive electrode materials with high potential for lithium-ion battery applications.

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A Cr2CO2 monolayer as a promising cathode for lithium and non-lithium ion batteries: a computational exploration

RSC Advances ◽

10.1039/c6ra13491b ◽

2016 ◽

Vol 6 (85) ◽

pp. 81591-81596 ◽

Cited By ~ 17

Author(s):

Fengyu Li ◽

Carlos R. Cabrera ◽

Jingyang Wang ◽

Zhongfang Chen

Keyword(s):

Density Functional Theory ◽

Cathode Material ◽

Lithium Ion Batteries ◽

Density Functional ◽

Lithium Ion ◽

Functional Theory ◽

Dft Computations ◽

Computational Exploration

By means of density functional theory (DFT) computations, we investigated the potential of oxygen-terminated Cr2C (Cr2CO2) as a cathode material for lithium and non-lithium ion batteries (LIBs and NLIBs).

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Characterization of methanethiolate on some transition metals: A first-principle density functional theory study

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.04.034 ◽

2008 ◽

Vol 862 (1-3) ◽

pp. 80-84 ◽

Cited By ~ 5

Author(s):

Jiao Jiao ◽

Shao-Yue Bu ◽

Gui-Chang Wang ◽

Xian-He Bu

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

Density Functional ◽

First Principle ◽

Density Functional Theory Study ◽

Functional Theory ◽

Principle Density Functional Theory

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Al atom on MoO3(010) surface: adsorption and penetration using density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c5cp07440a ◽

2016 ◽

Vol 18 (10) ◽

pp. 7359-7366 ◽

Cited By ~ 6

Author(s):

Hong-Zhang Wu ◽

Sateesh Bandaru ◽

Da Wang ◽

Jin Liu ◽

Woon Ming Lau ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Surface Adsorption ◽

Unit Cell ◽

First Principle ◽

Interfacial Interactions ◽

Functional Theory ◽

Principle Density Functional Theory

This study employs first-principle density functional theory to model Al/MoO3 by placing an Al adatom onto a unit cell of a MoO3(010) slab, and to probe the initiation of interfacial interactions of Al/MoO3 nanothermite by tracking the adsorption and subsurface-penetration of the Al adatom.

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Tunable phenol remediation from wastewater using SWCNT-based, sub-nanometer porous membranes: reactive molecular dynamics simulations and DFT calculations

Physical Chemistry Chemical Physics ◽

10.1039/c6cp08525c ◽

2017 ◽

Vol 19 (12) ◽

pp. 8388-8399 ◽

Cited By ~ 9

Author(s):

F. Moradi ◽

M. Darvish Ganji ◽

Y. Sarrafi

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Density Functional ◽

Md Simulations ◽

Porous Membranes ◽

First Principle ◽

Functional Theory ◽

Reactive Molecular Dynamics ◽

Principle Density Functional Theory ◽

Dynamics Simulations

Reactive molecular dynamic (MD) simulations and first-principle density functional theory (DFT) calculations were used to investigate the performance of SWCNT-based, sub-nanometer porous membranes for phenol remediation from wastewater.

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POTASSIUM-INTERCALATED MANGANESE DIOXIDE AS LITHIUM-ION BATTERY CATHODES: A DENSITY FUNCTIONAL THEORY STUDY

SINERGI ◽

10.22441/sinergi.2019.1.008 ◽

2019 ◽

Vol 23 (1) ◽

pp. 55

Author(s):

Agus Ismail ◽

Herry Agung Prabowo ◽

Muhammad Hilmy Alfaruqi

Keyword(s):

Density Functional Theory ◽

Energy Storage ◽

Lithium Ion Battery ◽

Density Functional ◽

Present Report ◽

Electronic Conductivity ◽

Lithium Ion ◽

Theoretical Research ◽

Renewable Energy Resources ◽

Functional Theory

It is obvious to harness the intermittent renewable energy resources, energy storage applications, such as a lithium-ion battery, are very important. α‒type MnO2 is considered as an attractive cathode material for lithium-ion battery due to its relatively large (2 × 2) tunnel structure, remarkable discharge capacity, low cost, and environmental benignity. However, low intrinsic electronic conductivity of α‒type MnO2 limits its full utilization as a cathode for a lithium-ion battery. Therefore, studies to enhance the α‒type MnO2 properties are undoubted of great interest. While previous computational studies have been focused on pristine α‒type MnO2, in the present report, we present the theoretical research on potassium-intercalated α‒type MnO2 using first principle Density Functional Theory calculations for the first time. Our results showed that potassium-intercalated α‒type MnO2 improved the electronic conductivity which beneficial for energy storage application. The structural transformation of potassium-intercalated α‒type MnO2 upon lithium insertion are also discussed. Our results may open the avenue for further utilization of potassium-intercalated α‒type MnO2 materials for not only the lithium-ion battery but also other type energy storage systems.

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