The unique interplay between copper and zinc during catalytic carbon dioxide hydrogenation to methanol

HIGHLIGHTS

• who: Maxim Zabilskiy from the Paul Scherrer Institute, Villigen, Switzerland have published the research work: The unique interplay between copper and zinc during catalytic carbon dioxide hydrogenation to methanol, in the Journal: NATURE COMMUNICATIONS NATURE COMMUNICATIONS
• what: All ground-state total energy calculations in this work have been performed with the all-electron fullpotential DFT code FHI-aims58,59 within the periodic boundary conditions model.
• how: To calculate the thermal effects of alloying Zn oxidation and reduction (Supplementary Fig 17) the following processes were considered (only schemes without exact stoichiometry are presented below . . .
  

   

  

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