Mutually Activated 2D Ti0.87O2/MXene Monolayers Through Electronic Compensation Effect as Highly Efficient Cathode Catalysts of Li–O2 Batteries

Dongmei Zhang, Guoliang Zhang, Runbo Liu, Ruonan Yang, Xia Li, Xiuqi Zhang, Han Yu, Pengxiang Zhang*, Bao‐Wen Li*, Hua Hou, Zhanhu Guo, Feng Dang*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

2D materials exhibit remarkable electrochemical performance as the cathode catalyst in lithium–oxygen batteries (LOBs). Their catalytic capability mainly derives from their 2D surface with tunable surface chemistry and unique electronic states. Herein, Ti0.87O2 and Ti3C2 MXene monolayers are applied to construct a face/face 2D heterostructure to enhance the catalytic performance in LOBs. It is demonstrated that electronic compensation from the O-terminated MXene to Ti0.87O2 side is achieved through the built-in electric field and the overlap of Ti 3d and O 2p orbitals between Ti0.87O2 and MXene units. As a result, the ORR/OER catalytic activity is improved in Ti0.87O2/MXene heterojunction due to the modulated p-band center that optimizes the s–p coupling with the key intermediate LiO2. The Ti0.87O2/MXene cathode presents a structural stability and long-term cycling life of 425 cycles (2534 h) at 200 mA g−1 and 407 cycles at 1000 mA g−1 with a fixed capacity of 600 mAh g−1, being nearly five and three times higher than that of pure Ti0.87O2 and MXene cathodes, respectively.
Original languageEnglish
Article number2414679
Number of pages11
JournalAdvanced Functional Materials
Early online date16 Oct 2024
DOIs
Publication statusE-pub ahead of print - 16 Oct 2024

Keywords

  • DFT calculations
  • electronic compensation
  • face/face 2D heterostructure
  • lithium–oxygen batteries
  • Ti-vacancy

Cite this