Resonance-Coordinated Active Sites in the Catalytic Synthesis of Ammonia
XI International Conference Mechanisms of Catalytic Reactions
07-11 Oct 2019
conference_type.international conference, Сочи
|| Cholach Alexander Romanovich
, Bryliakova Anna Aleksandrovna
Boreskov Institute of Catalysis SB RAS
The strong Mo-N bond restrains the catalytic activity of metallic Mo in ammonia synthesis. The semi-empirical and density functional theory calculations in conjunction with the Brønsted-Evans-Polanyi relationship and microkinetic modeling were used to evaluate the rate of ammonia synthesis on model active sites of Mo-based alloys, nitrides, and clusters with a modified Mo-N bond. The design of tailor-made catalytic sites can probably be applied to other catalytic systems.