Water enhanced mechanism for CO2 – Methanol conversion

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  • Rachid Hadjadj, University of Miskolc
  • ,
  • Imre G. Csizmadia, University of Miskolc, University Toronto
  • ,
  • Péter Mizsey, University of Miskolc
  • ,
  • Svend Knak Jensen
  • Béla Viskolcz, University of Miskolc
  • ,
  • Béla Fiser, University of Miskolc, Ferenc Rákóczi II. Transcarpathian Hungarian Institute

Carbon dioxide can be converted into fine chemicals such as methanol and thus, the produced renewable energy can be stored in chemical bonds through reductions. To achieve this, a water enhanced mechanism of CO2 hydrogenation leading to methanol has been designed by applying 1:3 (CO2 + 3H2) extended with a water molecule and a hydronium. The thermodynamic properties of the intermediate species and transition states have been calculated by using the W1U composite method. The energy efficiency of the studied mechanism is 27.1%. By understanding the mechanism, special purpose catalysts can be designed to accelerate carbon dioxide conversion.

Original languageEnglish
Article number137298
JournalChemical Physics Letters
Number of pages6
Publication statusPublished - 2020

    Research areas

  • Carbon dioxide hydrogenation, Climate change, Computational study, Energy storage

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