Реферат: 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.

Библиографическая ссылка: Cholach A.R. , Bryliakova A.A.
Resonance-Coordinated Active Sites in the Catalytic Synthesis of Ammonia
XI International Conference Mechanisms of Catalytic Reactions 07-11 Oct 2019