Abstract
While industrial NH3
synthesis based on the Haber–Bosch-process was invented more than a
century ago, there is still no molecular catalyst available which
reduces N2 in the reaction system N2/H2 to NH3. As the many efforts of experimentally working research groups to develop a molecular catalyst for NH3 synthesis from N2/H2
have led to a variety of stoichiometric reductions it seems justified
to undertake the attempt of systematizing the various approaches of how
the N2 molecule might be reduced to NH3 with H2
at a transition metal complex. In this contribution therefore a variety
of intuition-based concepts are presented with the intention to show
how the problem can be approached. While no claim for completeness is
made, these concepts intend to generate a working plan for future
research. Beyond this, it is suggested that these concepts should be
evaluated with regard to experimental feasibility by checking barrier
heights of single reaction steps and also by computation of whole
catalytic cycles employing density functional theory (DFT) calculations.
This serves as a tool which extends the empirically driven search
process and expands it by computed insights which can be used to
rationalize the various challenges which must be met.
No comments:
Post a Comment
Note: Only a member of this blog may post a comment.