A comprehensive methodology to screen metal-organic frameworks towards sustainable photofixation of nitrogen

Distinct photoactive material compositions have been investigated starting from the mid-70s to reduce energy and pollution associated with ammonia synthesis. Hitherto, photocatalysts suffer from low ammonia yield and incomprehensive understanding of the mechanisms. The target of this research is to develop a systematic and comprehensive approach to screen and design durable and efficient metal-organic frameworks (MOFs) as catalysts to drive the photofixation of nitrogen at atmospheric conditions. This work discusses the available databases in the context of photocatalysis for the first time and reviews essential descriptors by incorporating Quantum Mechanics and molecular simulation techniques, taking into consideration sustainability aspects. As a result of a study on Hypothetical MOFs, Zn₃(BTC)₂(C₆H₅) has shown to satisfy the requirement for photofixation of nitrogen, using hydrogen and nitrogen as inputs, to ammonia. Comparison between Zn₃(BTC)₂(C₆H₅) and NH₂-MIL-125(Ti) has been made based on geometrical, bandgap, diffusion coefficients, adsorption properties and life cycle assessment analysis of the production phase.

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Published in: Computers & Chemical Engineering
License: http://creativecommons.org/licenses/by/4.0/
See article on publisher's website: https://dx.doi.org/10.1016/j.compchemeng.2020.107130