Catalyst for N2-to-NH3 Thermal Conversion

Catalyst for N2-to-NH3 Thermal Conversion


Ammonia is one of the most important and widely produced chemicals worldwide. Its synthesis from N2 is important and thus imitating the biological nitrogen fixation has attracted much interest.

Xue-Lu Ma, Jin-Cheng Liu, Hai Xiao, and Jun Li, Tsinghua University, Beijing, China, have investigated the catalytic mechanism of the N2-to-NH3 thermal conversion on the singly dispersed bimetallic catalyst Rh1Co3/CoO(011). Different catalytic mechanisms were explored using first-principles methods of density functional theory (DFT).

The team has demonstrated that the preferred pathway is an associative mechanism analogous to the biological process: Alternating hydrogenations of the N2 occur, with H2 activation on both metal sites to deliver the active H species. The team proposes that the singly dispersed bimetallic M1An catalyst, in which the doped metal atom M substitutes an oxygen atom on the oxide surface of the metal A, serves as a new surface single-cluster catalyst (SCC) design platform for the biomimetic N2-to-NH3 thermal conversion. The researchers attribute the catalytic ability of M1An catalyst to both the charge buffer capacity of the doped low-valent metal M that serves as a charge buffer, and the complementary role of the synergic metal A in the catalysis. They suggest that the ideal doped metal candidate should have large charge buffer capacity and low N2 reduction activation energy.

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