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@ARTICLE{Gonalves:885517,
      author       = {Gonçalves, Liliana P. L. and Wang, Jianguang and Vinati,
                      Simone and Barborini, Emanuele and Wei, Xian-Kui and Heggen,
                      Marc and Franco, Miguel and Sousa, Juliana P. S. and
                      Petrovykh, Dmitri Y. and Soares, Olívia Salomé G. P. and
                      Kovnir, Kirill and Akola, Jaakko and Kolen'ko, Yury V.},
      title        = {{C}ombined experimental and theoretical study of acetylene
                      semi-hydrogenation over {P}d/{A}l2{O}3},
      journal      = {International journal of hydrogen energy},
      volume       = {45},
      number       = {2},
      issn         = {0360-3199},
      address      = {New York, NY [u.a.]},
      publisher    = {Elsevier},
      reportid     = {FZJ-2020-03897},
      pages        = {1283 - 1296},
      year         = {2020},
      abstract     = {The semi-hydrogenation of acetylene (C2H2 + H2 = C2H4, ΔH
                      = −172 kJ mol−1) is a well-studied reaction that is
                      important for purification of ethylene, C2H4, feed used in
                      polyethylene production. Pd-based catalysts are most
                      commonly used to remove acetylene from ethylene feed prior
                      to Ziegler–Natta polymerization because acetylene is a
                      poison for Ziegler–Natta catalysts. New applications of
                      the analogous catalytic processes, with similar requirements
                      for the conversion and selectivity, are considered for the
                      storage of H2 within the context of the H2 economy. Here, a
                      combination of experimental and theoretical studies was
                      employed to explore the performance of synthesized Pd
                      nanoparticles and the feasibility of using computational
                      modelling for predicting their catalytic properties.
                      Specifically, a model $5\%Pd/Al2O3$ nanocatalyst was
                      successfully synthesized using high-throughput flame spray
                      pyrolysis (FSP) method. As a catalyst for acetylene
                      semi-hydrogenation, the material shows high conversion of
                      $97\%,$ a modest selectivity of $62\%,$ and a turnover
                      frequency of ethylene formation of 5 s−1. The experimental
                      data were further supported by computational modelling of
                      catalytic properties. Results of microkinetic simulations,
                      based on parameters obtained from DFT calculations, over a
                      Pd30/Al2O3(100) model system were correlated with
                      experiments. The insights from this direct comparison of
                      theory and experiments provide indications for future
                      improvements of the theoretical predictions and for novel
                      types of materials with improved catalytic properties.},
      cin          = {ER-C-1},
      ddc          = {620},
      cid          = {I:(DE-Juel1)ER-C-1-20170209},
      pnm          = {143 - Controlling Configuration-Based Phenomena (POF3-143)
                      / CritCat - Towards Replacement of Critical Catalyst
                      Materials by Improved Nanoparticle Control and Rational
                      Design (686053)},
      pid          = {G:(DE-HGF)POF3-143 / G:(EU-Grant)686053},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000514012200008},
      doi          = {10.1016/j.ijhydene.2019.04.086},
      url          = {https://juser.fz-juelich.de/record/885517},
}