{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T13:03:34Z","timestamp":1790255014947,"version":"4.1.0"},"reference-count":49,"publisher":"American Chemical Society (ACS)","issue":"38","license":[{"start":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T00:00:00Z","timestamp":1788912000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100019241","name":"CSC \u2013 IT Center for Science","doi-asserted-by":"publisher","award":["2016072533"],"award-info":[{"award-number":["2016072533"]}],"id":[{"id":"10.13039\/501100019241","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100020655","name":"European Health and Digital Executive Agency","doi-asserted-by":"publisher","award":["101057067"],"award-info":[{"award-number":["101057067"]}],"id":[{"id":"10.13039\/100020655","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,24]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Catalytic debromination is increasingly relevant for environmental remediation and the recycling of plastics containing brominated flame retardants, yet atomistic understanding of the underlying surface chemistry on transition-metal catalysts remains limited. Density functional theory calculations were used to investigate the adsorption and surface-mediated debromination of 2,6-dibromophenol on Ni(111), with 2-bromophenol and phenol included for systematic comparison. Bromine substitution was found to fundamentally alter the adsorption mode: while phenol preferentially chemisorbs at \u223c2.2 \u00c5 from the surface, 2,6-dibromophenol is more stable in a physisorbed configuration at \u223c3.5 \u00c5, with 2-bromophenol at the crossover. This reversal originates from the enhanced polarizability of the C\u2013Br bonds, which strengthens long-range dispersion sufficiently to outweigh the covalent stabilization available in close-coordination geometries. The effect is captured by BEEF-vdW and vdW-DF but missed by PBE, placing a methodological requirement on DFT studies of halogenated aromatic adsorption. Reaction pathway analysis identifies a stepwise debromination-hydrogenation sequence as the preferred route, with ring hydrogenation (0.56 eV barrier) rather than C\u2013Br cleavage (0.16 eV) as the rate-limiting step. Direct hydrogenolysis (0.77 eV) and sequential debromination prior to hydrogenation are both disfavored. The dominant practical limitation is not the activation of the C\u2013Br bond but the strong binding of the released bromine on the surface (\u22121.45 eV), which blocks active sites and rationalizes the experimental need for halogen scavengers or regeneration strategies. The findings provide an atomistic foundation for understanding the catalytic dehalogenation of polybrominated aromatics, including tetrabromobisphenol A, on earth-abundant transition-metal catalysts.<\/jats:p>","DOI":"10.1021\/acs.jpcc.6c03510","type":"journal-article","created":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T10:02:05Z","timestamp":1788948125000},"page":"13138-13149","source":"Crossref","is-referenced-by-count":0,"title":["Adsorption and\nCatalytic Debromination of 2,6-Dibromophenol\non Ni(111): A First-Principles Mechanistic Study"],"prefix":"10.1021","volume":"130","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4120-0212","authenticated-orcid":true,"given":"Paavo","family":"Auvinen","sequence":"first","affiliation":[{"name":"University of Eastern Finland , , P.O. Box 111 , ,","place":["Joensuu, Finland, FI-80101"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0056-2698","authenticated-orcid":true,"given":"Mikko","family":"Linnolahti","sequence":"additional","affiliation":[{"name":"University of Eastern Finland , , P.O. Box 111 , ,","place":["Joensuu, Finland, FI-80101"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3709-4421","authenticated-orcid":true,"given":"Ville H.","family":"Nissinen","sequence":"additional","affiliation":[{"name":"University of Eastern Finland , , P.O. Box 111 , ,","place":["Joensuu, Finland, FI-80101"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mika","family":"Suvanto","sequence":"additional","affiliation":[{"name":"University of Eastern Finland , , P.O. Box 111 , ,","place":["Joensuu, Finland, FI-80101"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8446-4704","authenticated-orcid":true,"given":"Janne","family":"Ja\u0308nis","sequence":"additional","affiliation":[{"name":"University of Eastern Finland , , P.O. Box 111 , ,","place":["Joensuu, Finland, FI-80101"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jarkko J.","family":"Saarinen","sequence":"additional","affiliation":[{"name":"University of Eastern Finland , , P.O. 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Int."},{"key":"2026092408082507300_cit6","doi-asserted-by":"publisher","first-page":"100688","DOI":"10.1016\/j.ceja.2024.100688","article-title":"Selective Solvothermal Extraction of Tetrabromobisphenol\nA to Promote Plastic Recycling","volume":"21","author":"Auvinen","year":"2025","journal-title":"Chem. Eng. J.\nAdv."},{"issue":"1","key":"2026092408082507300_cit7","doi-asserted-by":"publisher","first-page":"111","DOI":"10.1016\/S0003-2670(03)00785-2","article-title":"Extraction\nof Brominated Flame Retardants\nfrom Polymeric Waste Material Using Different Solvents and Supercritical\nCarbon Dioxide","volume":"491","author":"Altwaiq","year":"2003","journal-title":"Anal. Chim. Acta"},{"issue":"28","key":"2026092408082507300_cit8","doi-asserted-by":"publisher","first-page":"10455","DOI":"10.1021\/jp070488r","article-title":"Hydrodebromination\nof Bromobenzene over Pt(111)","volume":"111","author":"Lee","year":"2007","journal-title":"J. Phys. 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