ChemInform Abstract: Enhanced Charge‐Transfer Kinetics by Anion Surface Modification of LiFePO<sub>4</sub>.

Park, Kyu‐Sung; Xiao, Penghao; Kim, So‐Yeon; Dylla, Anthony G.; Choi, Young Cheol; Henkelman, Graeme; Stevenson, Keith J.; Goodenough, John B.

doi:10.1002/chin.201247014

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“…The observed trend to form Fe-S bonds, accompanied by the formation of resonance states in the gap upon LFP surface sulfidation, is also in good agreement with previous experimental and theoretical studies. 13,14 Substantially different physics and chemistry arises when a Li 2 S film is placed on top of the oxygenated LFP(010) surface ( Fig.3(b)). Analyzing the DOS for this system, shown in 36 This effect is clearly seen by analyzing the density of states near the Fermi level, depicted in Fig.4(b).…”

Section: Lfp(010)/li 2 S Interfacementioning

confidence: 99%

“…Due to the changes in volume between S 8 and Li 2 S phases, the coating shell is destroyed which turns the LFP-sulfur composite with a "protected" sulfur core into a mixture of independent sulfur and (carbon-coated) LFP particles. 12 In this situation, the decarbonized surface areas of LFP particles can potentially be sulfidated, 13,14 and, at the final stage of reaction, may potentially serve as a "substrate" for Li 2 S growth.…”

Section: Introductionmentioning

confidence: 99%

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Emergence of Metallic Properties at LiFePO₄ Surfaces and LiFePO₄/Li₂S Interfaces: An Ab Initio Study

Timoshevskii

Feng

Bevan

et al. 2015

ACS Appl. Mater. Interfaces

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The atomic and electronic structures of the LiFePO4 (LFP) surface, both bare and reconstructed upon possible oxygenation, are theoretically studied by ab initio methods. On the basis of total energy calculations, the atomic structure of the oxygenated surface is proposed, and the effect of surface reconstruction on the electronic properties of the surface is clarified. While bare LFP(010) surface is insulating, adsorption of oxygen leads to the emergence of semimetallic behavior by inducing the conducting states in the band gap of the system. The physical origin of these conducting states is investigated. We further demonstrate that deposition of Li2S layers on top of oxygenated LFP(010) surface leads to the formation of additional conducting hole states in the first layer of Li2S surface because of the charge transfer from sulfur p-states to the gap states of LFP surface. This demonstrates that oxygenated LFP surface not only provides conducting layers itself, but also induces conducting channels in the top layer of Li2S. These results help to achieve further understanding of potential role of LFP particles in improving the performance of Li-S batteries through emergent interface conductivity.

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Section: Lfp(010)/li 2 S Interfacementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Emergence of Metallic Properties at LiFePO₄ Surfaces and LiFePO₄/Li₂S Interfaces: An Ab Initio Study

Timoshevskii

Feng

Bevan

et al. 2015

ACS Appl. Mater. Interfaces

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ChemInform Abstract: Enhanced Charge‐Transfer Kinetics by Anion Surface Modification of LiFePO₄.

Abstract: Nitrogen and sulfur adsorption/chemisorption on LiFePO4 particles is characterized by DFT calculations and time of flight secondary ion mass spectrometry.

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Emergence of Metallic Properties at LiFePO₄ Surfaces and LiFePO₄/Li₂S Interfaces: An Ab Initio Study

Emergence of Metallic Properties at LiFePO₄ Surfaces and LiFePO₄/Li₂S Interfaces: An Ab Initio Study

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ChemInform Abstract: Enhanced Charge‐Transfer Kinetics by Anion Surface Modification of LiFePO4.

Abstract: Nitrogen and sulfur adsorption/chemisorption on LiFePO4 particles is characterized by DFT calculations and time of flight secondary ion mass spectrometry.

Cited by 1 publication

References 1 publication

Emergence of Metallic Properties at LiFePO4 Surfaces and LiFePO4/Li2S Interfaces: An Ab Initio Study

Emergence of Metallic Properties at LiFePO4 Surfaces and LiFePO4/Li2S Interfaces: An Ab Initio Study

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ChemInform Abstract: Enhanced Charge‐Transfer Kinetics by Anion Surface Modification of LiFePO₄.

Emergence of Metallic Properties at LiFePO₄ Surfaces and LiFePO₄/Li₂S Interfaces: An Ab Initio Study

Emergence of Metallic Properties at LiFePO₄ Surfaces and LiFePO₄/Li₂S Interfaces: An Ab Initio Study