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@ARTICLE{Lu:603206,
      author       = {Lu, Zhiqiang and Kang, Yuchong and Du, Yingjie and Ma,
                      Xiaoyun and Ma, Wei and Zhang, Jin},
      title        = {{F}unctionalizing {J}anus-structured {T}i$_2${B}$_2$
                      unveils exceptional capacity and performance in lithium-ion
                      battery anodes},
      journal      = {Journal of colloid and interface science},
      volume       = {661},
      issn         = {0021-9797},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier},
      reportid     = {PUBDB-2024-00839},
      pages        = {662-670},
      year         = {2024},
      note         = {Waiting for fulltext},
      abstract     = {With the ever-growing demand for high-capacity energy
                      storage technologies, lithium-ion batteries (LIBs) have
                      drawn increasing attention. Ti$_2$B$_2$, a typical
                      two-dimensional MBenes material, has been considered as a
                      strong contender for anode materials of LIBs with
                      significant performance. However, the limited Li storage
                      capacity of MBenes has hindered its wide applications. To
                      address this issue, we have functionalized Janus-structured
                      MBenes, denoted as Ti$_2$B$_2$X$_a$X$_b$ (X$_a$X$_b$ = N, O,
                      S, Se). Employing first-principles simulations based on
                      density functional theory, we have investigated the
                      geometric characteristics and electrochemical properties of
                      Ti$_2$B$_2$X$_a$X$_b$. Our results reveal that Ti$_2$B$_2$NO
                      exhibits an exceptionally large theoretical specific
                      capacity of 1091.17 mAh·g$^{−1}$, improved by 2.4 times
                      compared with the pristine Ti$_2$B$_2$ (456
                      mAh·g$^{−1}$). Li atoms on the O side of Ti$_2$B$_2$NO
                      possess a low diffusion barrier of 0.33 eV, which is
                      conducive to the rapid charging and discharging of the
                      battery. Moreover, the open-circuit voltage of Ti$_2$B$_2$NO
                      within the safe voltage range of 0–1 V ensures the safety
                      of battery operation. Overall, our study sheds light on
                      understanding the underlying mechanism of surface
                      functionalization on the Li storage properties of
                      Janus-structured MBenes from atomic-scale, laying the
                      groundwork for future design of high-performance anode
                      materials.},
      cin          = {MPSD},
      ddc          = {540},
      cid          = {I:(DE-H253)MPSD-20120731},
      pnm          = {899 - ohne Topic (POF4-899)},
      pid          = {G:(DE-HGF)POF4-899},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {38310772},
      UT           = {WOS:001178132000001},
      doi          = {10.1016/j.jcis.2024.01.137},
      url          = {https://bib-pubdb1.desy.de/record/603206},
}