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@ARTICLE{He:1025149,
      author       = {He, Jie and Yang, Le and Huang, Jun and Song, Wei-Li and
                      Chen, Hao-Sen},
      title        = {{H}ybrid quantum-classical model of mechano-electrochemical
                      effects on graphite-electrolyte interfaces in metal-ion
                      batteries},
      journal      = {Extreme mechanics letters},
      volume       = {59},
      issn         = {2352-4316},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier},
      reportid     = {FZJ-2024-02726},
      pages        = {101971 -},
      year         = {2023},
      abstract     = {Electrochemical double layer (EDL) in rechargeable
                      metal-ion batteries is important to ion intercalation and
                      deintercalation (IID) reactions. Mechanical factors of
                      metal-ion batteries shape the local reaction condition in
                      the EDL and further influence the kinetics of IID reactions.
                      This so-called mechano-electrochemical (MEC) effects on IID
                      reactions are treated in this work based on a hybrid
                      quantum–classical (HQC) framework that accounts for the
                      coupling of ion and electron transfer, EDL structure, and
                      mechanical factors. Under well-defined approximations, an
                      analytical expression for the activation energy of IID
                      reactions is obtained, where the MEC effects are explicitly
                      expressed. In particular, a mechano-electrostatic coupling
                      coefficient is defined to describe how the mechanical
                      deformation and structural size influence the IID reactions
                      via changing the local reaction condition in the EDL. The
                      present work represents a step towards microscopic
                      understanding of the MEC effects on the kinetics of IID
                      reactions in rechargeable metal-ion batteries.},
      cin          = {IEK-13},
      cid          = {I:(DE-Juel1)IEK-13-20190226},
      pnm          = {1221 - Fundamentals and Materials (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1221},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000931846700001},
      doi          = {10.1016/j.eml.2023.101971},
      url          = {https://juser.fz-juelich.de/record/1025149},
}