HIGHLIGHTS
SUMMARY
The starting point for the analysis is the current understanding of the ammonia synthesis mechanism and structure of the active_site for the process. To establish the model, the authors firstly discuss the nature of the active_site including the promoter, and next the authors provide an understanding of how the different promoters work. To understand the structure of the active_sites during ammonia synthesis, the authors did extensive density functional theory (DFT) calculations (see Methods section for details) of the surface phase diagrams for hexagonal Ru(10 15) and Co(10 15) stepped surfaces. There will . . .
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