{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,17]],"date-time":"2026-09-17T04:08:02Z","timestamp":1789618082314,"version":"build-2803163510"},"reference-count":57,"publisher":"MDPI AG","issue":"22","license":[{"start":{"date-parts":[[2024,11,13]],"date-time":"2024-11-13T00:00:00Z","timestamp":1731456000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"State Key Laboratory of Urban Water Resource and Environment (Harbin Institute of Technology)","award":["2024TS12"],"award-info":[{"award-number":["2024TS12"]}]},{"name":"State Key Laboratory of Urban Water Resource and Environment (Harbin Institute of Technology)","award":["20233AAE02009"],"award-info":[{"award-number":["20233AAE02009"]}]},{"name":"Major Technology Project of Jiangxi Province","award":["2024TS12"],"award-info":[{"award-number":["2024TS12"]}]},{"name":"Major Technology Project of Jiangxi Province","award":["20233AAE02009"],"award-info":[{"award-number":["20233AAE02009"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Graphitic phase carbon nitride (g-C3N4, abbreviated as CN) can be used as a photocatalyst to reduce the concentration of atmospheric carbon dioxide. However, there is still potential for improvement in the small band gap and carrier migration properties of intrinsic materials. K-B co-doped CN (KBCN) was investigated as a promising photocatalyst for carbon dioxide reduction via the Density Functional Theory (DFT) method. The electronic and optical properties of CN and KBCN indicate that doping K and B can improve the catalytic performance of CN by promoting charge migration and separation. In terms of the Gibbs free energy change, the CO2 reduction reaction catalysed by KBCN results in CH3OH, and its optimal pathway is CO2 \u2192 *CO2 \u2192 *COOH \u2192 CO \u2192 *OCH \u2192 HCHO \u2192 *OCH3 \u2192 CH3OH. Compared with CN, the doping elements K and B shift the rate-determining step from CO2 \u2192 *CO2 to *CO2 \u2192 *COOH. The K and B elements co-doping tuned the charge distribution between the catalyst and the adsorbate and reduced the Gibbs free energy of the rate-determining step from 1.571 to 0.861 eV, suggesting that the CO2 reduction activity of KBCN is superior to that of CN. Our work provides useful insights for the design of metallic\u2013nonmetallic co-doped CN for photocatalytic CO2 reduction (CO2PR) reactions.<\/jats:p>","DOI":"10.3390\/molecules29225339","type":"journal-article","created":{"date-parts":[[2024,11,13]],"date-time":"2024-11-13T06:23:16Z","timestamp":1731478996000},"page":"5339","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Potassium and Boron Co-Doping of g-C3N4 Tuned CO2 Reduction Mechanism for Enhanced Photocatalytic Performance: A First-Principles Investigation"],"prefix":"10.3390","volume":"29","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7543-6595","authenticated-orcid":false,"given":"Gang","family":"Fu","sequence":"first","affiliation":[{"name":"Xinjiang Key Laboratory of Clean Conversion and High Value Utilization of Biomass Resources, School of Chemistry and Chemical Engineering, Yili Normal University, Yining 835000, China"},{"name":"State Key Laboratory of Urban Water Resource and Environment, MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wenqing","family":"Zhen","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Urban Water Resource and Environment, MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hongyi","family":"Wang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Urban Water Resource and Environment, MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9238-953X","authenticated-orcid":false,"given":"Xin","family":"Zhou","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Urban Water Resource and Environment, MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0143-3524","authenticated-orcid":false,"given":"Li","family":"Yang","sequence":"additional","affiliation":[{"name":"Xinjiang Key Laboratory of Clean Conversion and High Value Utilization of Biomass Resources, School of Chemistry and Chemical Engineering, Yili Normal University, Yining 835000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3125-7824","authenticated-orcid":false,"given":"Jiaxu","family":"Zhang","sequence":"additional","affiliation":[{"name":"Xinjiang Key Laboratory of Clean Conversion and High Value Utilization of Biomass Resources, School of Chemistry and Chemical Engineering, Yili Normal University, Yining 835000, China"},{"name":"State Key Laboratory of Urban Water Resource and Environment, MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,11,13]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"131","DOI":"10.1016\/j.jcou.2019.05.017","article-title":"A Review on Photochemical, Biochemical and Electrochemical Transformation of CO2 into Value-Added Products","volume":"33","author":"Yaashikaa","year":"2019","journal-title":"J. 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