Theoretical investigation of Janus Ti2BST (T = O, Se) monolayers as anode materials for Na/K-ion batteries

Author:

Wang Yanzong1ORCID,Xie Lili123,Huang Rui1,Yan Sai1,Xie Xingyong23,Zhang Qinfang45ORCID

Affiliation:

1. Faculty of Mathematics and Physics, Huaiyin Institute of Technology, Huaian 223003, China

2. National & Local Joint Engineering Research Center for Mineral Salt Deep Utilization, Huaiyin Institute of Technology, Huaian 223003, China

3. Key Laboratory for Palygorskite Science and Applied Technology of Jiangsu Province, Huaiyin Institute of Technology, Huaian 223003, China

4. School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng 224051, China

5. Jiangsu Provincial Key Laboratory of Eco-Environmental Materials, Yancheng Institute of Technology, Yancheng 224051, China

Abstract

We found that the stable Ti2BSO monolayer has a high theoretical capacity of 691.64/537.75 mA h g−1, a low average open-circuit voltage of 0.439/0.322 V, and a low diffusion barrier of 0.107/0.039 eV in NIBs/KIBs.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Jiangsu Province

Major Basic Research Project of the Natural Science Foundation of the Jiangsu Higher Education Institutions

Huaiyin Institute of Technology

Publisher

Royal Society of Chemistry (RSC)

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