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However, the molecular pathway controlling selectivity and energy efficiency remains unknown. This work adopts quantum chemistry calculations coupled with electronic structure and kinetic analyses to elucidate the formation mechanism of HBO from LGO, with a focus on the role of H2O2 solution. HBO chiefly forms via Baeyer\u2013Villiger oxidation (BVO) of LGO, followed by hydrolysis, with (5-oxo-2,5-dihydrofuran-2-yl)methyl formate (FBO) as a key intermediate. H2O2 solution acts as both an oxidant and a catalytic medium, where surplus H2O2 and H2O molecules form hydrogen-bonded clusters to shuttle protons and stabilize transition states. The H2O2 cluster is more effective than the H2O2\u2013H2O cluster in reducing the ring tension of transition states (148.8 kJ\/mol vs 157.0 kJ\/mol).<\/jats:p>","DOI":"10.1021\/acs.jafc.5c14909","type":"journal-article","created":{"date-parts":[[2026,8,4]],"date-time":"2026-08-04T14:05:19Z","timestamp":1785852319000},"page":"24490-24500","source":"Crossref","is-referenced-by-count":0,"title":["Mechanical Insight\ninto the Green Oxidation of Bio-Based\nLGO to Produce HBO: The Effect of Hydrogen Peroxide Solution"],"prefix":"10.1021","volume":"74","author":[{"given":"Han-Xian","family":"Meng","sequence":"first","affiliation":[{"name":"North China Electric Power University , , ,","place":["Beijing, China, 102206"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2801-9873","authenticated-orcid":true,"given":"Bin","family":"Hu","sequence":"additional","affiliation":[{"name":"North China Electric Power University , , ,","place":["Beijing, China, 102206"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Guan-Zheng","family":"Zhou","sequence":"additional","affiliation":[{"name":"North China Electric Power University , , ,","place":["Beijing, China, 102206"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ji","family":"Liu","sequence":"additional","affiliation":[{"name":"North China Electric Power University , , ,","place":["Beijing, China, 102206"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kai","family":"Li","sequence":"additional","affiliation":[{"name":"North China Electric Power University , , ,","place":["Beijing, China, 102206"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4340-1803","authenticated-orcid":true,"given":"Qiang","family":"Lu","sequence":"additional","affiliation":[{"name":"North China Electric Power University , , ,","place":["Beijing, China, 102206"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,1]]},"reference":[{"issue":"4","key":"2026081208083371400_cit1","doi-asserted-by":"publisher","first-page":"2266","DOI":"10.1021\/acs.jafc.4c11258","article-title":"Biocatalytic hydrogenation of biomass-derived furan aldehydes to\nalcohols","volume":"73","author":"Zhang","year":"2025","journal-title":"J. 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