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@ARTICLE{Balcerzak:449197,
      author       = {Balcerzak, Mateusz and Wagstaffe, Michael and Robles, Eric
                      and Pruneda, M. and Noei, Heshmat},
      title        = {{E}ffect of {C}r on the hydrogen storage and electronic
                      properties of {BCC} alloys: {E}xperimental and
                      first-principles study},
      journal      = {International journal of hydrogen energy},
      volume       = {45},
      number       = {53},
      issn         = {0360-3199},
      address      = {New York, NY [u.a.]},
      publisher    = {Elsevier},
      reportid     = {PUBDB-2020-03647},
      pages        = {28996 - 29008},
      year         = {2020},
      note         = {Waiting for fulltext},
      abstract     = {Inventing an effective method to store large amounts of
                      hydrogen at room temperature is one of the key challenges in
                      developing a hydrogen-based economy. Metal hydrides have
                      attracted attention owing to their promising hydrogen
                      storage capabilities. We have systematically studied the
                      structural and electronic properties of mechanically
                      synthesized Ti$_{0.5}$V$_{1.5-x}$Cr$_x$ (0 ≤ x ≤ 0.3)
                      alloys and investigated the influence of the addition of Cr
                      atoms on the hydrogen storage properties of vanadium-rich
                      body-centered-cubic (V-BCC) alloys. X-ray diffraction (XRD)
                      results indicate that all alloys are composed of BCC main
                      phase, with the lattice parameters exhibiting no change
                      following chemical modification. The kinetic measurements
                      have revealed that Cr-containing alloys exhibit improved
                      hydrogen uptake. X-ray photoelectron spectroscopy (XPS)
                      measurements have shown that the addition of Cr has a
                      significant effect on the anti-oxidation properties of V-BCC
                      alloys, increasing their chemical activity and thus
                      enhancing the hydrogen storage properties. Moreover, XPS
                      results elucidate the role of activation of the studied
                      materials. Additionally, the electrochemical properties of
                      the negative electrodes (as part of Ni-MH$_x$ secondary
                      batteries) made of Ti$_{0.5}$V$_{1.4-x}$Ni$_{0.1}$Cr$_x$ (0
                      ≤ x ≤ 0.3) system have been studied by cyclic
                      charge-discharge and demonstrate that doping of the V-BCC
                      alloys with Cr can significantly improve the cycle-life
                      stability of anode that exhibits similar discharge
                      performance up to 50 cycles. First principles simulations
                      are used to analyse the changes in the electronic density of
                      states close to the Fermi level, as a function of Cr
                      concentration, as well as binding energies and structural
                      changes upon hydrogen absorption. Furthermore, ab initio
                      studies confirmed that H absorption is favoured with
                      increasing Cr-content. Our study highlights the importance
                      of the addition of Cr to V-BCC alloys on both solid-gas and
                      electrochemical hydrogenation reactions.},
      cin          = {DOOR ; HAS-User / FS-NL},
      ddc          = {620},
      cid          = {I:(DE-H253)HAS-User-20120731 / I:(DE-H253)FS-NL-20120731},
      pnm          = {6214 - Nanoscience and Materials for Information Technology
                      (POF3-621) / $NFFA-Europe_supported$ - Technically supported
                      by Nanoscience Foundries and Fine Analysis Europe
                      $(2020_Join2-NFFA-Europe_funded)$},
      pid          = {G:(DE-HGF)POF3-6214 /
                      $G:(DE-HGF)2020_Join2-NFFA-Europe_funded$},
      experiment   = {EXP:(DE-H253)Nanolab-02-20150101 /
                      EXP:(DE-H253)Nanolab-03-20150101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000579568300066},
      doi          = {10.1016/j.ijhydene.2020.07.186},
      url          = {https://bib-pubdb1.desy.de/record/449197},
}