Oxygen vacancy in LiTiPO5 and LiTi2(PO4)3: A first-principles study

Chen, Lijuan; Zhao, Yu-Jun; Luo, Jiayan; Xia, Yongyao

doi:10.1016/j.physleta.2010.12.063

Cited by 30 publications

(10 citation statements)

References 44 publications

(50 reference statements)

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“…It was reported previously by Jung and coauthor that the rising of VBM and the reduced of band gap over anatase TiO 2 from O-terminated surface to Ti-termination surface has been observed image by the scanning tunneling microscopy54. The band gap of LiTi 2 (PO 4 ) 3 significantly reduced due to the formation of oxygen–vacancy states above the valence band, under poor oxygen conditions55. And our group also has been found that the surface oxygen-defects states will be generated on the VBM for ZnO and BiPO 4 through experimental and theoretical calculation28293056.…”

Section: Resultsmentioning

confidence: 84%

Fabrication of Wide–Range–Visible Photocatalyst Bi2WO6−x nanoplates via Surface Oxygen Vacancies

Yao

Zong

et al. 2016

Sci Rep

181

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Bi2WO6 as a high visible-light-driven catalyst has been aroused broad interest. However, it can only be excitated by the light with λ < 450 nm and the solar energy utilization need to be improved. Here, the wide–range–visible photoresponse Bi2WO6−x nanoplates were fabricated by introducing surface oxygen vacancies through the controllable hydrogen reduction method. The visible photoresponse wavelength range is extended from 450 nm to more than 600 nm. In addition, the photocatalytic activity of Bi2WO6−x is also increased and is 2.1 times as high as that of pristine Bi2WO6. The extending of the photoresponse range and the enhancement of the photoactivity both can be attributed to the surface-oxygen-vacancy states. This is because surface-oxygen–vacancy states generated above and partly overlapping of with the valence band (VB) will result in the rising of valence band maximum (VBM), thus broadening the VB width. This approach is proposed to develop many types of wide–range–visible optical materials and to be applicable to many narrow and wide bandgap materials.

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Section: Resultsmentioning

confidence: 84%

Fabrication of Wide–Range–Visible Photocatalyst Bi2WO6−x nanoplates via Surface Oxygen Vacancies

Yao

Zong

et al. 2016

Sci Rep

181

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“…An appropriate amount of oxygen vacancies are known to enhance the separation efficiency of the photoinduced carriers and narrow the energy gap by the formation of oxygen vacancy states in the band gap. 102,103 The effects also exist in BiPO 4 , as illustrated in Fig. 10.…”

Section: O Vacanciesmentioning

confidence: 88%

A review of BiPO₄, a highly efficient oxyacid-type photocatalyst, used for environmental applications

Pan

Zhu

2015

Catal. Sci. Technol.

131

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“…For all the electronic structure calculations, we used the Vienna Ab initio Simulation Package (VASP) based on plane-wave DFT. Generalized gradient approximation (GGA) of PBE was employed, and the core–valence electron interaction was treated using the projector-augmented wave, with the following valence electrons: 1s 2 2s 1 for Li, 3d 8 4s 1 for Co, 2s 2 2p 4 for O, 3s 2 3p 1 for Al, 3d 3 4s 1 for Ti, and 3s 2 3p 3 for P. To describe the d-electrons of Co, we used a Hubbard U value of 4.91 eV (GGA + U ) based on previous studies. , According to other studies, , it may not be necessary to use the U parameter for Ti in LATP as Ti is an early-transition metal. The convergence criteria for the electronic minimization are set at the energy difference of 10 –5 eV.…”

Section: Methodsmentioning

confidence: 99%

Electron and Ion Transfer across Interfaces of the NASICON-Type LATP Solid Electrolyte with Electrodes in All-Solid-State Batteries: A Density Functional Theory Study via an Explicit Interface Model

Tian

Jalem

Gao

et al. 2020

ACS Appl. Mater. Interfaces

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NASICON-type oxide Li 1+x Al x Ti 2−x (PO 4 ) 3 (LATP) is expected to be a promising solid electrolyte (SE) for all-solidstate batteries (ASSBs) owing to its high ion conductivity and chemical stability. However, its interface properties with electrodes on the atomic scale remain unclear, but it is crucial for rational control of the ASSBs performance. Herein, we focused on the LATP SE with x = 0.17 and investigated the electron and ion transfer behaviors at the interfaces with the Li metal negative electrode and the LiCoO 2 (LCO) positive electrode via explicit interface models and density functional theory calculations. Ti reduction was found at the LATP/Li interface. For the LATP/ LCO interface, the results indicated the Li-ion transfer from LCO to LATP upon contact until a certain electric double layer is formed under equilibrium, in which LCO is partially reduced. Co−Ti exchange was also found to be favorable where the Li ion moves with Co 3+ to LATP. We also explored the possible interfacial processes during annealing by simulating the oxygen removal effect and found that oxygen vacancy can be more easily formed in the LCO at the interface. It implies that partial Li ions move back to LCO for the local charge neutrality. We also demonstrated higher Li chemical potential around the LATP/LCO interfaces, leading to the dynamical Li-ion depletion upon charging. The calculation results and the deduced mechanisms well explain the experimental results so far and provide insights into the interfacial electron and ion transfer upon contact, during annealing, and charging.

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Oxygen vacancy in LiTiPO5 and LiTi2(PO4)3: A first-principles study

Cited by 30 publications

References 44 publications

Fabrication of Wide–Range–Visible Photocatalyst Bi2WO6−x nanoplates via Surface Oxygen Vacancies

Fabrication of Wide–Range–Visible Photocatalyst Bi2WO6−x nanoplates via Surface Oxygen Vacancies

A review of BiPO₄, a highly efficient oxyacid-type photocatalyst, used for environmental applications

Electron and Ion Transfer across Interfaces of the NASICON-Type LATP Solid Electrolyte with Electrodes in All-Solid-State Batteries: A Density Functional Theory Study via an Explicit Interface Model

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Oxygen vacancy in LiTiPO5 and LiTi2(PO4)3: A first-principles study

Cited by 30 publications

References 44 publications

Fabrication of Wide–Range–Visible Photocatalyst Bi2WO6−x nanoplates via Surface Oxygen Vacancies

Fabrication of Wide–Range–Visible Photocatalyst Bi2WO6−x nanoplates via Surface Oxygen Vacancies

A review of BiPO4, a highly efficient oxyacid-type photocatalyst, used for environmental applications

Electron and Ion Transfer across Interfaces of the NASICON-Type LATP Solid Electrolyte with Electrodes in All-Solid-State Batteries: A Density Functional Theory Study via an Explicit Interface Model

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A review of BiPO₄, a highly efficient oxyacid-type photocatalyst, used for environmental applications