Two-dimensional
MXene with high conductivity has metastable Ti
atoms and inert functional groups on the surface, greatly limiting
application in surface-related electrocatalytic reactions. A surface-functionalized
nitrogen-doped two-dimensional TiO2/Ti3C2T
x
heterojunction (N-TiO2/Ti3C2T
x
) was fabricated
theoretically, with high conductivity and optimized electrocatalytic
active sites. Based on the conductive substrate of Ti3C2T
x
, the heterojunction remained
metallic and efficiently accelerated the transfer of Li+ and electrons in the electrode. More importantly, the precise regulation
of active sites in the N-TiO2/Ti3C2T
x
heterojunction optimized the adsorption
for LiO2 and Li2O2, facilitating
the sluggish kinetics with a lowest theoretical overpotential in both
the oxygen reduction reaction (ORR) and oxygen evolution reaction
(OER). Employed as an electrocatalyst in a Li–oxygen battery
(Li–O2 battery), it demonstrated a high specific
capacity of 15 298 mAh g–1 and a superior
cyclability with more than 200 cycles at 500 mA g–1, as well as the swiftly reduced overpotential. Furthermore, combined
with the in situ differential electrochemical mass
spectrometry, ex situ Raman spectra, and SEM tests,
the N-TiO2/Ti3C2T
x
heterojunction electrode presented a superior stability and
reduced side reaction along with the high performance toward the ORR
and OER. It provides an efficient insight for the design of high-performance
electrocatalysts for metal–oxygen batteries.