{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,11]],"date-time":"2025-12-11T20:20:45Z","timestamp":1765484445285,"version":"build-2065373602"},"reference-count":84,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2024,11,13]],"date-time":"2024-11-13T00:00:00Z","timestamp":1731456000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004359","name":"Vetenskapsr\u00e5det","doi-asserted-by":"publisher","award":["2022-06725"],"award-info":[{"award-number":["2022-06725"]}],"id":[{"id":"10.13039\/501100004359","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2025,1,2]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The on\u2010surface synthesis of low\u2010dimensional organic nanostructures has been extensively investigated through both experimental and theoretical methods, particularly by density functional theory (DFT). However, the complex mixture of interactions often poses challenges within the DFT framework, and there is a knowledge\u2010gap regarding how the choice of DFT approach affects the computed results. Here, five different approaches including vdW interactions, <jats:italic>i.\u2009e<\/jats:italic>., PBE+D3, PBE+vdW<jats:sup>surf<\/jats:sup>, rev\u2010vdWDF2, r<jats:sup>2<\/jats:sup>SCAN+rVV10 and BEEF\u2010vdW, are employed to describe three prototypical on\u2010surface reactions; dehydrogenation of benzene, debromination of bromobenzene, and deiodination of iodobenzene on the (111) facets of the coinage metals. Overall, rev\u2010vdW\u2010DF2 outperforms the other methods in describing benzene adsorption, whereas BEEF\u2010vdW falls short. For dehydrogenation and debromination on Cu(111), all functionals except BEEF\u2010vdW give reasonable activation energies compared to experiments. A similar trend is observed for Ag(111) and Au(111), with BEEF\u2010vdW yielding significantly higher activation and reaction energies. For dehalogenation, all the five vdW approaches correctly capture the reactivity trend \u2013 Cu(111)<jats:italic>&gt;<\/jats:italic>Ag(111)<jats:italic>&gt;<\/jats:italic>Au(111) \u2013 and the expected hierarchy between bromobenzene desorption and carbon\u2010bromine activation. Only BEEF\u2010vdW fails to predict the faster kinetics of deiodination than the iodobenzene desorption. Our work forms a basis for evaluating density functionals in describing chemical reactions on surfaces.<\/jats:p>","DOI":"10.1002\/cphc.202400865","type":"journal-article","created":{"date-parts":[[2024,10,1]],"date-time":"2024-10-01T22:11:57Z","timestamp":1727820717000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["A Density Functional Benchmark for Dehydrogenation and Dehalogenation Reactions on Coinage Metal Surfaces"],"prefix":"10.1002","volume":"26","author":[{"given":"Lin","family":"Chen","sequence":"first","affiliation":[{"name":"Materials Design Division Department of Physics, Chemistry and Biology IFM Link\u00f6ping University  58183 Link\u00f6ping Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Johanna","family":"Rosen","sequence":"additional","affiliation":[{"name":"Materials Design Division Department of Physics, Chemistry and Biology IFM Link\u00f6ping University  58183 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