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Peer-reviewedCC BY 4.0Journal of Computational Chemistry

Theoretical Investigation of Ethane‐to‐Aromatics Conversion Over [GaH2 ]‐ZSM‐5

  • João V. F. Costa1
  • Thiago M. Mizumoto1
  • Lenin J. Díaz Soto1
  • Leonardo J. Duarte2
  • Leandro Martins3
  • Pedro Vidinha1
  • Liane Rossi1
  • Ataualpa A. C. Braga1
  1. 1Instituto de Química, Universidade de São Paulo São Paulo Brazil
  2. 2Centro de Ciências Naturais e Humanas (CCNH), Universidade Federal Do ABC (UFABC) São Paulo Brazil
  3. 3São Paulo State University (UNESP), Institute of Chemistry Araraquara São Paulo Brazil
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Abstract

Gallium‐modified ZSM‐5 (Ga‐ZSM‐5) zeolites are highly effective catalysts for the ethane‐to‐aromatics (ETA) process. In this work, the catalytic role of the Ga+, [GaO]+ and [GaH2]+ species in Ga–ZSM‐5 is investigated using a cluster model and density functional theory (DFT) calculations, focusing on ethane dehydrogenation (EDH) and subsequent ethene aromatization steps. Anharmonic vibrational analysis reveals that the H–Ga–H asymmetric stretching vibration corresponds to the experimentally observed band. Moreover, the Interaction Region Indicator (IRI) analysis shows that the ethane‐zeolite interaction is dominated by van der Waals forces. Although ethane activation over [GaH2]+ remains energetically demanding during the EDH stage, with an activation free energy of 68.7 kcal mol−1, the subsequent steps are comparatively more accessible, and the active site can be regenerated without the severe energetic penalty observed for the Ga+ and [GaO]+ pathways. Finally, C6 ring closure is identified as the turnover frequency‐determining transition state species for the ETA process. These results provide detailed mechanistic insight into the role of [GaH2]+ in the ETA process and support the use of cluster models as reliable and efficient alternatives for investigating metal‐modified zeolite catalysis.

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Cite

BibTeXRIS
BibTeX
@article{costa2026theoretical,
  title = {{Theoretical Investigation of Ethane‐to‐Aromatics Conversion Over [GaH2 ]‐ZSM‐5}},
  author = {João V. F. Costa and Thiago M. Mizumoto and Lenin J. Díaz Soto and Leonardo J. Duarte and Leandro Martins and Pedro Vidinha and Liane Rossi and Ataualpa A. C. Braga},
  journal = {Journal of Computational Chemistry},
  year = {2026},
  month = nov,
  doi = {10.1002/jcc.70537},
  url = {https://doi.org/10.1002/jcc.70537},
  note = {CC BY 4.0},
}
RIS
TY  - JOUR
TI  - Theoretical Investigation of Ethane‐to‐Aromatics Conversion Over [GaH2 ]‐ZSM‐5
AU  - João V. F. Costa
AU  - Thiago M. Mizumoto
AU  - Lenin J. Díaz Soto
AU  - Leonardo J. Duarte
AU  - Leandro Martins
AU  - Pedro Vidinha
AU  - Liane Rossi
AU  - Ataualpa A. C. Braga
PY  - 2026
DA  - 2026/11/03
JO  - Journal of Computational Chemistry
DO  - 10.1002/jcc.70537
UR  - https://doi.org/10.1002/jcc.70537
AB  - Gallium‐modified ZSM‐5 (Ga‐ZSM‐5) zeolites are highly effective catalysts for the ethane‐to‐aromatics (ETA) process. In this work, the catalytic role of the Ga+, [GaO]+ and [GaH2]+ species in Ga–ZSM‐5 is investigated using a cluster model and density functional theory (DFT) calculations, focusing on ethane dehydrogenation (EDH) and subsequent ethene aromatization steps. Anharmonic vibrational analysis reveals that the H–Ga–H asymmetric stretching vibration corresponds to the experimentally observed band. Moreover, the Interaction Region Indicator (IRI) analysis shows that the ethane‐zeolite interaction is dominated by van der Waals forces. Although ethane activation over [GaH2]+ remains energetically demanding during the EDH stage, with an activation free energy of 68.7 kcal mol−1, the subsequent steps are comparatively more accessible, and the active site can be regenerated without the severe energetic penalty observed for the Ga+ and [GaO]+ pathways. Finally, C6 ring closure is identified as the turnover frequency‐determining transition state species for the ETA process. These results provide detailed mechanistic insight into the role of [GaH2]+ in the ETA process and support the use of cluster models as reliable and efficient alternatives for investigating metal‐modified zeolite catalysis.
SN  - 0192-8651
SN  - 1096-987X
ER  -