Are There Any Overlooked Catalysts for Electrochemical NH3 Synthesis—New Insights from Analysis of Thermochemical Data
Summary: We report relations between nitrogen-binding-energy descriptors obtained from experimental thermochemical data and limiting potentials from density functional theory data. We use the relations to build the largest volcano plot for nitrogen reduction reaction (NRR). We found that (1) Mn, Ga,...
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Online Access: | http://www.sciencedirect.com/science/article/pii/S2589004220310002 |
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doaj-712a6965c9cb457f956468fb6c9b169c2020-12-19T05:09:57ZengElsevieriScience2589-00422020-12-012312101803Are There Any Overlooked Catalysts for Electrochemical NH3 Synthesis—New Insights from Analysis of Thermochemical DataEmil Dražević0Egill Skúlason1Aarhus University, Department of Biological and Chemical Engineering, Aabogade 40, 8200 Aarhus N, Denmark; Corresponding authorEgill Skúlason, University of Iceland, Science Institute and Faculty of Industrial Engineering, Mechanical Engineering and Computer Science, Hjarðarhagi 2, VR-III, 107 Reykjavík, IcelandSummary: We report relations between nitrogen-binding-energy descriptors obtained from experimental thermochemical data and limiting potentials from density functional theory data. We use the relations to build the largest volcano plot for nitrogen reduction reaction (NRR). We found that (1) Mn, Ga, and In are overlooked catalysts and (2) there are unidentified materials on the top of the volcano. Using experimental exchange current densities of hydrogen evolution reaction (HER) and Pourbaix diagrams we have identified conditions at which Mn, Ga, and In remain stable in water and selectively catalyze NRR over HER. We found that Fe, Au, Cu, Bi, and Pd, on contrary to what was reported earlier, need smaller applied potentials to start the onset of HER than NRR in water. We make a critical discussion about them and other candidates and we believe our results can be used to identify false positive measurements in the research field.http://www.sciencedirect.com/science/article/pii/S2589004220310002CatalysisElectrochemistryTheoretical Chemistry |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Emil Dražević Egill Skúlason |
spellingShingle |
Emil Dražević Egill Skúlason Are There Any Overlooked Catalysts for Electrochemical NH3 Synthesis—New Insights from Analysis of Thermochemical Data iScience Catalysis Electrochemistry Theoretical Chemistry |
author_facet |
Emil Dražević Egill Skúlason |
author_sort |
Emil Dražević |
title |
Are There Any Overlooked Catalysts for Electrochemical NH3 Synthesis—New Insights from Analysis of Thermochemical Data |
title_short |
Are There Any Overlooked Catalysts for Electrochemical NH3 Synthesis—New Insights from Analysis of Thermochemical Data |
title_full |
Are There Any Overlooked Catalysts for Electrochemical NH3 Synthesis—New Insights from Analysis of Thermochemical Data |
title_fullStr |
Are There Any Overlooked Catalysts for Electrochemical NH3 Synthesis—New Insights from Analysis of Thermochemical Data |
title_full_unstemmed |
Are There Any Overlooked Catalysts for Electrochemical NH3 Synthesis—New Insights from Analysis of Thermochemical Data |
title_sort |
are there any overlooked catalysts for electrochemical nh3 synthesis—new insights from analysis of thermochemical data |
publisher |
Elsevier |
series |
iScience |
issn |
2589-0042 |
publishDate |
2020-12-01 |
description |
Summary: We report relations between nitrogen-binding-energy descriptors obtained from experimental thermochemical data and limiting potentials from density functional theory data. We use the relations to build the largest volcano plot for nitrogen reduction reaction (NRR). We found that (1) Mn, Ga, and In are overlooked catalysts and (2) there are unidentified materials on the top of the volcano. Using experimental exchange current densities of hydrogen evolution reaction (HER) and Pourbaix diagrams we have identified conditions at which Mn, Ga, and In remain stable in water and selectively catalyze NRR over HER. We found that Fe, Au, Cu, Bi, and Pd, on contrary to what was reported earlier, need smaller applied potentials to start the onset of HER than NRR in water. We make a critical discussion about them and other candidates and we believe our results can be used to identify false positive measurements in the research field. |
topic |
Catalysis Electrochemistry Theoretical Chemistry |
url |
http://www.sciencedirect.com/science/article/pii/S2589004220310002 |
work_keys_str_mv |
AT emildrazevic arethereanyoverlookedcatalystsforelectrochemicalnh3synthesisnewinsightsfromanalysisofthermochemicaldata AT egillskulason arethereanyoverlookedcatalystsforelectrochemicalnh3synthesisnewinsightsfromanalysisofthermochemicaldata |
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