Find in Library
Search millions of books, articles, and more
Indexed Open Access Databases
Complete Photooxidation of Formaldehyde to CO<sub>2</sub> via Ni-Dual-Atom Decorated Crystalline Triazine Frameworks: A DFT Study
oleh: Zhao Lu, Zhongliao Wang
Format: | Article |
---|---|
Diterbitkan: | MDPI AG 2024-03-01 |
Deskripsi
Formaldehyde (CH<sub>2</sub>O) 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 CH<sub>2</sub>O 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 CH<sub>2</sub>O 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 CH<sub>2</sub>O. Notably, this synergy between Ni dual atoms activates CH<sub>2</sub>O by strong chemical adsorption, thereby reducing the energy barrier of CH<sub>2</sub>O oxidation and achieving the complete oxidation of CH<sub>2</sub>O to CO<sub>2</sub>. 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 CH<sub>2</sub>O oxidation over CTF-2Ni are proposed. This work offers novel insights into the rational design of photocatalysts for CH<sub>2</sub>O oxidation through the integration of Ni dual atoms into CTFs.