First-principles study on screening doped TiO2(B) as an anode material with high conductivity and low lithium transport resistance for lithium-ion batteries

Author:

Gao Denglei12345,Wang Yanlei678910ORCID,Kong Jing678910,Huo Feng678910ORCID,Wang Sufan12345,He Hongyan678910ORCID,Zhang Suojiang678910

Affiliation:

1. College of Chemistry and Material Science

2. The Key Laboratory of Functional Molecular Solids

3. Ministry of Education

4. Anhui Laboratory of Molecule-Based Materials

5. Anhui Normal University

6. Beijing Key Laboratory of Ionic Liquids Clean Process

7. CAS Key Laboratory of Green Process and Engineering

8. State Key Laboratory of Multiphase Complex Systems

9. Institute of Process Engineering

10. Chinese Academy of Sciences

Abstract

We report how non-metal dopants affect the diffusion of Li in TiO2(B) completely using first-principles calculations.

Funder

Natural Science Foundation of Beijing Municipality

Youth Innovation Promotion Association of the Chinese Academy of Sciences

National Natural Science Foundation of China

National Basic Research Program of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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