BIOMAT Database Logo BIOMAT Database Logo

First-principles investigations on delithiation of Li4NiTeO6. 2014

Jie Bao, and Dihua Wu, and Qing Tang, and Zhinan Ma, and Zhen Zhou
Tianjin Key Laboratory of Metal and Molecule Based Material Chemistry, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Computational Centre for Molecular Science, Institute of New Energy Material Chemistry, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Nankai University, Tianjin 300071, China. zhouzhen@nankai.edu.cn.

Through first-principles computations, we investigated Li4NiTeO6, which is a new layered Ni-based cathode material for Li ion batteries, by focusing on the sequence of Li removal when it is charged. According to our computations, Li4NiTeO6 exhibits satisfactory structural stability with a volume change of 7.2% and electrical conductivity similar to Li2MnO3. We also examined the electronic configuration of this cathode material during its electrochemical progress and found a weak hybridization of Ni3d and O2p. Moreover, by analyzing the Bader charges of different elements, we confirmed that O and Ni are exclusively responsible for electron loss and gain. In addition, O evolution reactions occur when half of Li(+) ions are extracted. Finally, we investigated Li(+) migration paths and concluded that migration barriers depend on the charge distribution around migration paths.

UI MeSH Term Description Entries

Related Publications

Jie Bao, and Dihua Wu, and Qing Tang, and Zhinan Ma, and Zhen Zhou
First principles simulations of the electrochemical lithiation and delithiation of faceted crystalline silicon.
September 2012, Journal of the American Chemical Society,
Jie Bao, and Dihua Wu, and Qing Tang, and Zhinan Ma, and Zhen Zhou
First-principles investigations on the magnetic structure of α-NaMnO₂.
November 2012, Journal of physics. Condensed matter : an Institute of Physics journal,
Jie Bao, and Dihua Wu, and Qing Tang, and Zhinan Ma, and Zhen Zhou
First-Principles Investigation on Delithiation Mechanisms in a Li-Rich Monoclinic Li2MoO3 Cathode Material for Li-Ion Batteries.
September 2023, Inorganic chemistry,
Jie Bao, and Dihua Wu, and Qing Tang, and Zhinan Ma, and Zhen Zhou
First-Principles Investigations of Novel Guanidine-Based Dyes.
March 2024, ACS omega,
Jie Bao, and Dihua Wu, and Qing Tang, and Zhinan Ma, and Zhen Zhou
First-principles investigations on MXene-blue phosphorene and MXene-MoS2 transistors.
September 2020, Nanotechnology,
Jie Bao, and Dihua Wu, and Qing Tang, and Zhinan Ma, and Zhen Zhou
First-principles investigations of Ti-substituted hydroxyapatite electronic structure.
January 2010, Physical chemistry chemical physics : PCCP,
Jie Bao, and Dihua Wu, and Qing Tang, and Zhinan Ma, and Zhen Zhou
First-principles investigations of transition-metal doped bilayer WS₂.
April 2016, Physical chemistry chemical physics : PCCP,
Jie Bao, and Dihua Wu, and Qing Tang, and Zhinan Ma, and Zhen Zhou
First-principles investigations on the anisotropic elasticity and thermodynamic properties of U3Si2-Al.
September 2020, RSC advances,
Jie Bao, and Dihua Wu, and Qing Tang, and Zhinan Ma, and Zhen Zhou
FDA principles on clinical investigations.
April 1972, Psychopharmacology bulletin,
Jie Bao, and Dihua Wu, and Qing Tang, and Zhinan Ma, and Zhen Zhou
Operando investigations of lithiation and delithiation processes in a BiVO4 anode material.
December 2018, Physical chemistry chemical physics : PCCP,
Copied contents to your clipboard!