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

journal contribution
submitted on 2023-10-03, 10:59 and posted on 2023-10-03, 11:52 authored by Amro M.O. Mohamed, Yusuf Bicer

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.

Other Information

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

Funding

Open Access funding provided by the Qatar National Library

History

Language

  • English

Publisher

Elsevier BV

Publication Year

  • 2021

License statement

This Item is licensed under the Creative Commons Attribution 4.0 International License

Institution affiliated with

  • Hamad Bin Khalifa University
  • College of Science and Engineering - HBKU

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