Predicting electrocatalytic urea synthesis using a two-dimensional descriptor
Abstract Electrochemical synthesis routes powered by renewable electricity can provide sustainable chemical commodities by replacing conventional fossil-based processes. Increasing research focuses on value-added chemicals like the indispensable fertilizer urea, which also constitutes a study case f...
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-02-01
|
| Series: | Communications Chemistry |
| Online Access: | https://doi.org/10.1038/s42004-025-01424-2 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1825197587552010240 |
|---|---|
| author | Amy Wuttke Alexander Bagger |
| author_facet | Amy Wuttke Alexander Bagger |
| author_sort | Amy Wuttke |
| collection | DOAJ |
| description | Abstract Electrochemical synthesis routes powered by renewable electricity can provide sustainable chemical commodities by replacing conventional fossil-based processes. Increasing research focuses on value-added chemicals like the indispensable fertilizer urea, which also constitutes a study case for electrochemical CN-coupling. To guide the identification of highly selective catalysts, we aim to provide new insight by analysing existing experimental data on the selectivity of transition metal catalysts towards electrochemically synthesized urea. Firstly, we project high dimensional experimental data using principal component analysis (PCA) to lower dimensions, and thereby confirm that urea selectivity is correlated with the selectivity towards CO and NH3. Furthermore, we identified the most suitable two-dimensional descriptors for selectivity prediction out of various adsorption energies calculated using density functional theory (DFT). We suggest that the adsorption energies of *H and *O on transition metal slabs predict the selectivity towards urea in the co-reduction of CO2 and nitrite ( $${{\rm{NO}}}_{2}^{-}$$ NO 2 − ). |
| format | Article |
| id | doaj-art-36e1eb7b597440628df392b68fabc55b |
| institution | Kabale University |
| issn | 2399-3669 |
| language | English |
| publishDate | 2025-02-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Communications Chemistry |
| spelling | doaj-art-36e1eb7b597440628df392b68fabc55b2025-02-09T12:16:29ZengNature PortfolioCommunications Chemistry2399-36692025-02-01811710.1038/s42004-025-01424-2Predicting electrocatalytic urea synthesis using a two-dimensional descriptorAmy Wuttke0Alexander Bagger1Department of Physics, Technical University of DenmarkDepartment of Physics, Technical University of DenmarkAbstract Electrochemical synthesis routes powered by renewable electricity can provide sustainable chemical commodities by replacing conventional fossil-based processes. Increasing research focuses on value-added chemicals like the indispensable fertilizer urea, which also constitutes a study case for electrochemical CN-coupling. To guide the identification of highly selective catalysts, we aim to provide new insight by analysing existing experimental data on the selectivity of transition metal catalysts towards electrochemically synthesized urea. Firstly, we project high dimensional experimental data using principal component analysis (PCA) to lower dimensions, and thereby confirm that urea selectivity is correlated with the selectivity towards CO and NH3. Furthermore, we identified the most suitable two-dimensional descriptors for selectivity prediction out of various adsorption energies calculated using density functional theory (DFT). We suggest that the adsorption energies of *H and *O on transition metal slabs predict the selectivity towards urea in the co-reduction of CO2 and nitrite ( $${{\rm{NO}}}_{2}^{-}$$ NO 2 − ).https://doi.org/10.1038/s42004-025-01424-2 |
| spellingShingle | Amy Wuttke Alexander Bagger Predicting electrocatalytic urea synthesis using a two-dimensional descriptor Communications Chemistry |
| title | Predicting electrocatalytic urea synthesis using a two-dimensional descriptor |
| title_full | Predicting electrocatalytic urea synthesis using a two-dimensional descriptor |
| title_fullStr | Predicting electrocatalytic urea synthesis using a two-dimensional descriptor |
| title_full_unstemmed | Predicting electrocatalytic urea synthesis using a two-dimensional descriptor |
| title_short | Predicting electrocatalytic urea synthesis using a two-dimensional descriptor |
| title_sort | predicting electrocatalytic urea synthesis using a two dimensional descriptor |
| url | https://doi.org/10.1038/s42004-025-01424-2 |
| work_keys_str_mv | AT amywuttke predictingelectrocatalyticureasynthesisusingatwodimensionaldescriptor AT alexanderbagger predictingelectrocatalyticureasynthesisusingatwodimensionaldescriptor |