{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,29]],"date-time":"2026-06-29T23:28:30Z","timestamp":1782775710161,"version":"3.54.5"},"reference-count":42,"publisher":"MDPI AG","issue":"4","license":[{"start":{"date-parts":[[2024,3,26]],"date-time":"2024-03-26T00:00:00Z","timestamp":1711411200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Hetao Shenzhen-Hong Kong Science and Technology Innovation Cooperation Zone","award":["HZQB-KCZYB-2020083"],"award-info":[{"award-number":["HZQB-KCZYB-2020083"]}]},{"name":"Hetao Shenzhen-Hong Kong Science and Technology Innovation Cooperation Zone","award":["KCXFZ20211020163816023"],"award-info":[{"award-number":["KCXFZ20211020163816023"]}]},{"name":"Hetao Shenzhen-Hong Kong Science and Technology Innovation Cooperation Zone","award":["22100245"],"award-info":[{"award-number":["22100245"]}]},{"name":"Hetao Shenzhen-Hong Kong Science and Technology Innovation Cooperation Zone","award":["2022AH050396"],"award-info":[{"award-number":["2022AH050396"]}]},{"name":"Shenzhen Science and Technology Program","award":["HZQB-KCZYB-2020083"],"award-info":[{"award-number":["HZQB-KCZYB-2020083"]}]},{"name":"Shenzhen Science and Technology Program","award":["KCXFZ20211020163816023"],"award-info":[{"award-number":["KCXFZ20211020163816023"]}]},{"name":"Shenzhen Science and Technology Program","award":["22100245"],"award-info":[{"award-number":["22100245"]}]},{"name":"Shenzhen Science and Technology Program","award":["2022AH050396"],"award-info":[{"award-number":["2022AH050396"]}]},{"name":"Shenzhen Zhongdi Construction Engineering Co., Ltd.","award":["HZQB-KCZYB-2020083"],"award-info":[{"award-number":["HZQB-KCZYB-2020083"]}]},{"name":"Shenzhen Zhongdi Construction Engineering Co., Ltd.","award":["KCXFZ20211020163816023"],"award-info":[{"award-number":["KCXFZ20211020163816023"]}]},{"name":"Shenzhen Zhongdi Construction Engineering Co., Ltd.","award":["22100245"],"award-info":[{"award-number":["22100245"]}]},{"name":"Shenzhen Zhongdi Construction Engineering Co., Ltd.","award":["2022AH050396"],"award-info":[{"award-number":["2022AH050396"]}]},{"name":"Key Research Project in Natural Sciences for Higher Education Institutions by the Ministry of Education","award":["HZQB-KCZYB-2020083"],"award-info":[{"award-number":["HZQB-KCZYB-2020083"]}]},{"name":"Key Research Project in Natural Sciences for Higher Education Institutions by the Ministry of Education","award":["KCXFZ20211020163816023"],"award-info":[{"award-number":["KCXFZ20211020163816023"]}]},{"name":"Key Research Project in Natural Sciences for Higher Education Institutions by the Ministry of Education","award":["22100245"],"award-info":[{"award-number":["22100245"]}]},{"name":"Key Research Project in Natural Sciences for Higher Education Institutions by the Ministry of Education","award":["2022AH050396"],"award-info":[{"award-number":["2022AH050396"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Toxics"],"abstract":"<jats:p>Formaldehyde (CH2O) emerges as a significant air pollutant, necessitating effective strategies for its oxidation to mitigate adverse impacts on human health and the environment. Among various technologies, the photooxidation of CH2O stands out owing to its affordability, safety, and effectiveness. Nitrogen-rich crystalline triazine-based organic frameworks (CTFs) exhibit considerable potential in this domain. Nevertheless, the weak and unstable CH2O adsorption hinders the overall oxidation efficiency of CTF. To address this limitation, we incorporate single and dual Ni atoms into nitrogen-rich CTFs by density functional theory (DFT) calculations, resulting in CTF-Ni and CTF-2Ni. This strategic modification significantly enhances the adsorption capability of CH2O. Notably, this synergy between Ni dual atoms activates CH2O by strong chemical adsorption, thereby reducing the energy barrier of CH2O oxidation and achieving the complete oxidation of CH2O to CO2. Moreover, the introduction of dual-atom Ni over CTF ameliorates visible and near-infrared light absorption and facilitates photoexcited charge transfer and separation. Finally, the underlying mechanisms of complete CH2O oxidation over CTF-2Ni are proposed. This work offers novel insights into the rational design of photocatalysts for CH2O oxidation through the integration of Ni dual atoms into CTFs.<\/jats:p>","DOI":"10.3390\/toxics12040242","type":"journal-article","created":{"date-parts":[[2024,3,26]],"date-time":"2024-03-26T11:05:33Z","timestamp":1711451133000},"page":"242","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Complete Photooxidation of Formaldehyde to CO2 via Ni-Dual-Atom Decorated Crystalline Triazine Frameworks: A DFT Study"],"prefix":"10.3390","volume":"12","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1629-6411","authenticated-orcid":false,"given":"Zhao","family":"Lu","sequence":"first","affiliation":[{"name":"HKUST Shenzhen-Hong Kong Collaborative Innovation Research Institute, Shenzhen 515100, China"},{"name":"Research and Development Center, Shenzhen Foundation Engineering Co., Ltd., Shenzhen 515100, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhongliao","family":"Wang","sequence":"additional","affiliation":[{"name":"Anhui Province Industrial Generic Technology Research Center for Alumics Materials, Anhui Province Key Laboratory of Pollutant Sensitive Materials and Environmental Remediation, School of Physics and Electronic Information, Huaibei Normal University, Huaibei 235000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,3,26]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Gushit, J.S., Mohammed, S.U., and Moda, H.M. 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