{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,16]],"date-time":"2026-04-16T23:12:53Z","timestamp":1776381173929,"version":"3.51.2"},"reference-count":50,"publisher":"IOP Publishing","issue":"13","license":[{"start":{"date-parts":[[2025,2,11]],"date-time":"2025-02-11T00:00:00Z","timestamp":1739232000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2025,2,11]],"date-time":"2025-02-11T00:00:00Z","timestamp":1739232000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/iopscience.iop.org\/info\/page\/text-and-data-mining"}],"funder":[{"DOI":"10.13039\/100000165","name":"Division of Chemistry","doi-asserted-by":"crossref","award":["CHE-1465105"],"award-info":[{"award-number":["CHE-1465105"]}],"id":[{"id":"10.13039\/100000165","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/100006151","name":"Basic Energy Sciences","doi-asserted-by":"crossref","award":["DE-SC0024083"],"award-info":[{"award-number":["DE-SC0024083"]}],"id":[{"id":"10.13039\/100006151","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["iopscience.iop.org"],"crossmark-restriction":false},"short-container-title":["J. Phys.: Condens. Matter"],"published-print":{"date-parts":[[2025,3,31]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>We present a density functional theory-based mechanistic understanding of CO<jats:sub>2<\/jats:sub> hydrogenation to value-added products on a nitrogen-vacancy (V<jats:sub>N<\/jats:sub>) defect in hexagonal boron nitride (<jats:italic>dh<\/jats:italic>-BN). Activation occurs through back-donation to the <jats:italic>\u03c0<\/jats:italic>* orbitals of CO<jats:sub>2<\/jats:sub> from the frontier orbitals (defect state) of the <jats:italic>h-<\/jats:italic>BN sheet that are localized near a nitrogen-vacancy. Subsequent hydrogenation to methanol (CH<jats:sub>3<\/jats:sub>OH) and formic acid (HCOOH) proceed through vacancy-facilitated co-adsorption of hydrogen and CO<jats:sub>2<\/jats:sub>. More importantly, our reaction pathway analyses complimented by microkinetic modeling indicate that <jats:italic>dh<\/jats:italic>-BN is potentially a low-temperature, selective catalyst for CO<jats:sub>2<\/jats:sub> reduction to methanol. Our findings are in agreement with experiments conducted in a mechanical reactor that show high selectivity towards methanol formation for CO<jats:sub>2<\/jats:sub> hydrogenation on defect induced <jats:italic>h-<\/jats:italic>BN.<\/jats:p>","DOI":"10.1088\/1361-648x\/adad2b","type":"journal-article","created":{"date-parts":[[2025,2,11]],"date-time":"2025-02-11T12:45:00Z","timestamp":1739277900000},"page":"135201","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":3,"title":["Catalytic reduction of carbon dioxide to methanol over defect-laden hexagonal boron nitride: insights into reaction mechanisms"],"prefix":"10.1088","volume":"37","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-0419-7288","authenticated-orcid":true,"given":"Tao","family":"Jiang","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6391-8757","authenticated-orcid":true,"given":"Duy","family":"Le","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Katerina L","family":"Chagoya","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"David J","family":"Nash","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Richard G","family":"Blair","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3889-7776","authenticated-orcid":true,"given":"Talat S","family":"Rahman","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"266","published-online":{"date-parts":[[2025,2,11]]},"reference":[{"key":"cmadad2bbib1","doi-asserted-by":"publisher","first-page":"1917","DOI":"10.5194\/essd-14-1917-2022","volume":"14","author":"Friedlingstein","year":"2022","journal-title":"Earth Syst. 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