A comprehensive methodology to screen metal-organic frameworks towards sustainable photofixation of nitrogen
<p dir="ltr">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 t...
محفوظ في:
| المؤلف الرئيسي: | |
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| مؤلفون آخرون: | |
| منشور في: |
2021
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| الموضوعات: | |
| الوسوم: |
إضافة وسم
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| _version_ | 1864513559069720576 |
|---|---|
| author | Amro M.O. Mohamed (17075260) |
| author2 | Yusuf Bicer (14158977) |
| author2_role | author |
| author_facet | Amro M.O. Mohamed (17075260) Yusuf Bicer (14158977) |
| author_role | author |
| dc.creator.none.fl_str_mv | Amro M.O. Mohamed (17075260) Yusuf Bicer (14158977) |
| dc.date.none.fl_str_mv | 2021-01-04T00:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.compchemeng.2020.107130 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/A_comprehensive_methodology_to_screen_metal-organic_frameworks_towards_sustainable_photofixation_of_nitrogen/24225652 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Engineering Chemical engineering Nitrogen fixation Photocatalysis Solar energy Ammonia Throughout-put screening Computational tools |
| dc.title.none.fl_str_mv | A comprehensive methodology to screen metal-organic frameworks towards sustainable photofixation of nitrogen |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">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, Zn<sub>3</sub>(BTC)<sub>2</sub>(C<sub>6</sub>H<sub>5</sub>) has shown to satisfy the requirement for photofixation of nitrogen, using hydrogen and nitrogen as inputs, to ammonia. Comparison between Zn<sub>3</sub>(BTC)<sub>2</sub>(C<sub>6</sub>H<sub>5</sub>) and NH<sub>2</sub>-MIL-125(Ti) has been made based on geometrical, bandgap, diffusion coefficients, adsorption properties and life cycle assessment analysis of the production phase.</p><h2>Other Information</h2><p dir="ltr">Published in: Computers & Chemical Engineering<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.compchemeng.2020.107130" target="_blank">https://dx.doi.org/10.1016/j.compchemeng.2020.107130</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_ab72c5578d989eba11c0939626e42a9f |
| identifier_str_mv | 10.1016/j.compchemeng.2020.107130 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/24225652 |
| publishDate | 2021 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | A comprehensive methodology to screen metal-organic frameworks towards sustainable photofixation of nitrogenAmro M.O. Mohamed (17075260)Yusuf Bicer (14158977)EngineeringChemical engineeringNitrogen fixationPhotocatalysisSolar energyAmmoniaThroughout-put screeningComputational tools<p dir="ltr">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, Zn<sub>3</sub>(BTC)<sub>2</sub>(C<sub>6</sub>H<sub>5</sub>) has shown to satisfy the requirement for photofixation of nitrogen, using hydrogen and nitrogen as inputs, to ammonia. Comparison between Zn<sub>3</sub>(BTC)<sub>2</sub>(C<sub>6</sub>H<sub>5</sub>) and NH<sub>2</sub>-MIL-125(Ti) has been made based on geometrical, bandgap, diffusion coefficients, adsorption properties and life cycle assessment analysis of the production phase.</p><h2>Other Information</h2><p dir="ltr">Published in: Computers & Chemical Engineering<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.compchemeng.2020.107130" target="_blank">https://dx.doi.org/10.1016/j.compchemeng.2020.107130</a></p>2021-01-04T00:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.compchemeng.2020.107130https://figshare.com/articles/journal_contribution/A_comprehensive_methodology_to_screen_metal-organic_frameworks_towards_sustainable_photofixation_of_nitrogen/24225652CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/242256522021-01-04T00:00:00Z |
| spellingShingle | A comprehensive methodology to screen metal-organic frameworks towards sustainable photofixation of nitrogen Amro M.O. Mohamed (17075260) Engineering Chemical engineering Nitrogen fixation Photocatalysis Solar energy Ammonia Throughout-put screening Computational tools |
| status_str | publishedVersion |
| title | A comprehensive methodology to screen metal-organic frameworks towards sustainable photofixation of nitrogen |
| title_full | A comprehensive methodology to screen metal-organic frameworks towards sustainable photofixation of nitrogen |
| title_fullStr | A comprehensive methodology to screen metal-organic frameworks towards sustainable photofixation of nitrogen |
| title_full_unstemmed | A comprehensive methodology to screen metal-organic frameworks towards sustainable photofixation of nitrogen |
| title_short | A comprehensive methodology to screen metal-organic frameworks towards sustainable photofixation of nitrogen |
| title_sort | A comprehensive methodology to screen metal-organic frameworks towards sustainable photofixation of nitrogen |
| topic | Engineering Chemical engineering Nitrogen fixation Photocatalysis Solar energy Ammonia Throughout-put screening Computational tools |