Predicting Electrocatalytic Urea Synthesis Using a Two-dimensional Descriptor

Predicting Electrocatalytic Urea Synthesis Using a Two-dimensional Descriptor | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Predicting Electrocatalytic Urea Synthesis Using a Two-dimensional Descriptor Amy Wuttke, Alexander Bagger This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4749942/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract Electrochemical synthesis routes powered by renewable electricity can provide sustainable chemical commodities by replacing conventional fossil-based processes. Increasing re- search 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 NH 3 . 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 CO 2 and nitrite (NO 2 – ). Catalysis Computational Physics Computational Chemistry Catalysis Electrocatalysis Urea Synthesis CN-coupling CO2 reduction Nitrite reduction Full Text Additional Declarations The authors declare no competing interests. Supplementary Files PredictingElectrocatalyticUreaSynthesisUsingaTwodimensionalDescriptorPreprintSI.pdf Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-4749942","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":327707481,"identity":"1d09d626-3d1b-4a7f-bf0f-77fdeddda029","order_by":0,"name":"Amy Wuttke","email":"","orcid":"https://orcid.org/0000-0002-0082-2800","institution":"Technical University of Denmark","correspondingAuthor":false,"prefix":"","firstName":"Amy","middleName":"","lastName":"Wuttke","suffix":""},{"id":327707482,"identity":"00b0062b-01cb-4305-b5fa-157e694b1bb1","order_by":1,"name":"Alexander Bagger","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAAuUlEQVRIiWNgGAWjYDACdgYGZiAlx3AASPIcIEYLM0SLMcMxUrUkNhCthb+Z+Zh0QU1tet/9HgOGN2eI0CJxmC3ZeMax47kzj/EYMM65QYzDDvMYPuZhO5a7AaiFmecDETrkD/N/OMzz71i6AdFaDA7zMD7mbatJgGghxmGGh9mMjWf2HTCceSyt4OAcYrwvd7z5mXTBtzp5vsOHNz54c4wILVBwGEweIF4DA0MdKYpHwSgYBaNgpAEAU6o5oymzq7sAAAAASUVORK5CYII=","orcid":"","institution":"Technical University of Denmark","correspondingAuthor":true,"prefix":"","firstName":"Alexander","middleName":"","lastName":"Bagger","suffix":""}],"badges":[],"createdAt":"2024-07-16 13:06:44","currentVersionCode":1,"declarations":{"humanSubjects":false,"vertebrateSubjects":false,"conflictsOfInterestStatement":false,"humanSubjectEthicalGuidelines":false,"humanSubjectConsent":false,"humanSubjectClinicalTrial":false,"humanSubjectCaseReport":false,"vertebrateSubjectEthicalGuidelines":false},"doi":"10.21203/rs.3.rs-4749942/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-4749942/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":60465498,"identity":"a717ccf9-58fc-43bc-bf55-98b4d6a7b696","added_by":"auto","created_at":"2024-07-17 05:02:54","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":8794631,"visible":true,"origin":"","legend":"","description":"","filename":"PredictingElectrocatalyticUreaSynthesisUsingaTwodimensionalDescriptorPreprint.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4749942/v1_covered_8e74f24c-9db0-46e5-8cf4-7302ee953c6e.pdf"},{"id":60464862,"identity":"ef9a4d64-f45c-4729-ae05-b00c3b61d645","added_by":"auto","created_at":"2024-07-17 04:54:25","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"supplement","size":12645815,"visible":true,"origin":"","legend":"","description":"","filename":"PredictingElectrocatalyticUreaSynthesisUsingaTwodimensionalDescriptorPreprintSI.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4749942/v1/d60bf440d59d756aa18485b4.pdf"}],"financialInterests":"The authors declare no competing interests.","formattedTitle":"\u003cp\u003ePredicting Electrocatalytic Urea Synthesis Using a Two-dimensional Descriptor\u003c/p\u003e","fulltext":[],"fulltextSource":"","fullText":"","funders":[{"identity":"135f99e2-dd49-4cc0-89d9-77d5cf503800","identifier":"10.13039/501100009708","name":"Novo Nordisk Fonden","awardNumber":"NNF23OC0084996","order_by":0},{"identity":"9bebcd61-12a4-47ba-8ab5-0bc931546749","identifier":"10.13039/501100001732","name":"Danmarks Grundforskningsfond","awardNumber":"P3","order_by":1}],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"hideJournal":true,"highlight":"","institution":"Technical University of Denmark","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":true,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"Catalysis, Electrocatalysis, Urea Synthesis, CN-coupling, CO2 reduction, Nitrite reduction","lastPublishedDoi":"10.21203/rs.3.rs-4749942/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4749942/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eElectrochemical synthesis routes powered by renewable electricity can provide sustainable chemical commodities by replacing conventional fossil-based processes. Increasing re- search 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 NH\u003csub\u003e3\u003c/sub\u003e. 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 CO\u003csub\u003e2\u003c/sub\u003e and nitrite (NO\u003csub\u003e2\u003c/sub\u003e\u003csup\u003e–\u003c/sup\u003e).\u003c/p\u003e","manuscriptTitle":"Predicting Electrocatalytic Urea Synthesis Using a Two-dimensional Descriptor","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2024-07-17 04:54:21","doi":"10.21203/rs.3.rs-4749942/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"2d548951-e6a0-4cb9-90cd-92f9022ab9a4","owner":[],"postedDate":"July 17th, 2024","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":34684590,"name":"Catalysis"},{"id":34684591,"name":"Computational Physics"},{"id":34684592,"name":"Computational Chemistry"}],"tags":[],"updatedAt":"2024-07-17T04:54:21+00:00","versionOfRecord":[],"versionCreatedAt":"2024-07-17 04:54:21","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-4749942","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-4749942","identity":"rs-4749942","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}