Yanzong Wang, Lili Xie, Rui Huang, Sai Yan, Xingyong Xie and Qinfang Zhang
{"title":"Janus Ti2BST(T = O、Se)单层作为 Na/K 离子电池阳极材料的理论研究。","authors":"Yanzong Wang, Lili Xie, Rui Huang, Sai Yan, Xingyong Xie and Qinfang Zhang","doi":"10.1039/D4CP01188K","DOIUrl":null,"url":null,"abstract":"<p >The structures, stability, and electrochemical performances of Janus Ti<small><sub>2</sub></small>BST (T = O, Se) monolayers as anode materials for Na/K-ion batteries (NIBs/KIBs) are investigated by first-principles calculations. The results demonstrate that Ti<small><sub>2</sub></small>BST monolayers are mechanically, dynamically, and thermally stable. The electronic structures display good conductivity. Moreover, the low diffusion barriers of 0.107/0.039 eV (0.111/0.063 eV) for Na/K indicate that the Ti<small><sub>2</sub></small>BSO (Ti<small><sub>2</sub></small>BSSe) monolayer has excellent rate performance for NIBs/KIBs. Low average open circuit voltages (OCVs) (0.322–0.439 V) can produce a high voltage in NIBs/KIBs. Meanwhile, little structural changes during charge/discharge ensure great cycle stability. Especially, the Ti<small><sub>2</sub></small>BSO monolayer has a high theoretical capacity of 691.64/537.75 mA h g<small><sup>−1</sup></small> for NIBs/KIBs. The outstanding performances demonstrate that the Ti<small><sub>2</sub></small>BST monolayers are potential anode materials for NIBs/KIBs.</p>","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":null,"pages":null},"PeriodicalIF":2.9000,"publicationDate":"2024-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical investigation of Janus Ti2BST (T = O, Se) monolayers as anode materials for Na/K-ion batteries†\",\"authors\":\"Yanzong Wang, Lili Xie, Rui Huang, Sai Yan, Xingyong Xie and Qinfang Zhang\",\"doi\":\"10.1039/D4CP01188K\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >The structures, stability, and electrochemical performances of Janus Ti<small><sub>2</sub></small>BST (T = O, Se) monolayers as anode materials for Na/K-ion batteries (NIBs/KIBs) are investigated by first-principles calculations. The results demonstrate that Ti<small><sub>2</sub></small>BST monolayers are mechanically, dynamically, and thermally stable. The electronic structures display good conductivity. Moreover, the low diffusion barriers of 0.107/0.039 eV (0.111/0.063 eV) for Na/K indicate that the Ti<small><sub>2</sub></small>BSO (Ti<small><sub>2</sub></small>BSSe) monolayer has excellent rate performance for NIBs/KIBs. Low average open circuit voltages (OCVs) (0.322–0.439 V) can produce a high voltage in NIBs/KIBs. Meanwhile, little structural changes during charge/discharge ensure great cycle stability. Especially, the Ti<small><sub>2</sub></small>BSO monolayer has a high theoretical capacity of 691.64/537.75 mA h g<small><sup>−1</sup></small> for NIBs/KIBs. The outstanding performances demonstrate that the Ti<small><sub>2</sub></small>BST monolayers are potential anode materials for NIBs/KIBs.</p>\",\"PeriodicalId\":99,\"journal\":{\"name\":\"Physical Chemistry Chemical Physics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.9000,\"publicationDate\":\"2024-06-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physical Chemistry Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01188k\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01188k","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Theoretical investigation of Janus Ti2BST (T = O, Se) monolayers as anode materials for Na/K-ion batteries†
The structures, stability, and electrochemical performances of Janus Ti2BST (T = O, Se) monolayers as anode materials for Na/K-ion batteries (NIBs/KIBs) are investigated by first-principles calculations. The results demonstrate that Ti2BST monolayers are mechanically, dynamically, and thermally stable. The electronic structures display good conductivity. Moreover, the low diffusion barriers of 0.107/0.039 eV (0.111/0.063 eV) for Na/K indicate that the Ti2BSO (Ti2BSSe) monolayer has excellent rate performance for NIBs/KIBs. Low average open circuit voltages (OCVs) (0.322–0.439 V) can produce a high voltage in NIBs/KIBs. Meanwhile, little structural changes during charge/discharge ensure great cycle stability. Especially, the Ti2BSO monolayer has a high theoretical capacity of 691.64/537.75 mA h g−1 for NIBs/KIBs. The outstanding performances demonstrate that the Ti2BST monolayers are potential anode materials for NIBs/KIBs.
期刊介绍:
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.