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

Amro M.O. Mohamed; Yusuf Bicer

doi:10.1016/j.compchemeng.2020.107130

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

Amro M.O. Mohamed^*, Yusuf Bicer

^*Corresponding author for this work

CSE Sustainable Development

Hamad bin Khalifa University

Research output: Contribution to journal › Article › peer-review

12 Citations (Scopus)

Abstract

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.

Original language	English
Article number	107130
Journal	Computers and Chemical Engineering
Volume	144
DOIs	https://doi.org/10.1016/j.compchemeng.2020.107130
Publication status	Published - 4 Jan 2021

Keywords

Ammonia
Computational tools
Nitrogen fixation
Photocatalysis
Solar energy
Throughout-put screening

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10.1016/j.compchemeng.2020.107130

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title = "A comprehensive methodology to screen metal-organic frameworks towards sustainable photofixation of nitrogen",

abstract = "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.",

keywords = "Ammonia, Computational tools, Nitrogen fixation, Photocatalysis, Solar energy, Throughout-put screening",

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N2 - 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.

AB - 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.

KW - Ammonia

KW - Computational tools

KW - Nitrogen fixation

KW - Photocatalysis

KW - Solar energy

KW - Throughout-put screening

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

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Keywords

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