Efficient degradation of formaldehyde based on DFT-screened metal-doped C₃N₆ monolayer photocatalysts: performance evaluation and mechanistic insights

Abstract

Photocatalytic oxidation is an efficient and promising technology for reducing indoor pollution levels of formaldehyde (HCHO).

A Full-Spectrum ZnS Photocatalyst with Gradient Distribution of Atomic Copper Dopants and Concomitant Sulfur Vacancies for Highly Efficient Hydrogen Evolution

“…The DFT calculation was performed using Vienna ab initio simulation package (VASP). , The Perdew–Burke–Ernzerhof (PBE) functional with generalized gradient approximation (GGA) are used for the exchange-correlation potentials. For structure optimization, 3 × 3 × 1 k-points mesh and 450 eV energy cutoff have been used.…”

Synergistic effect of diatomic materials on efficient formaldehyde sensing and degradation

“…17 In our previous work, Zr-C 3 N 6 and Hf-C 3 N 6 were identified to exhibit efficient adsorption of HCHO. 18 However, SAs as the HCHO detection material remain short of industrial requirements and the single active site of SAs limit their adsorption for HCHO.…”

Complete Photooxidation of Formaldehyde to CO2 via Ni-Dual-Atom Decorated Crystalline Triazine Frameworks: A DFT Study

“…Among various CH 2 O remediation technologies, the photocatalytic oxidation of CH 2 O, with its green, economical, and efficient characteristics, emerges as a promising means to mitigate the hazards of CH 2 O [ 7 , 8 ]. Numerous inorganic semiconductors, such as TiO 2 [ 9 , 10 , 11 , 12 ], BiVO 4 [ 13 ], g-C 3 N 4 [ 14 ], ZnO [ 15 ], single-atom catalysts [ 16 ], and metal–organic frameworks (MOFs) [ 17 , 18 ], have been applied in the research on CH 2 O photooxidation. Despite these materials displaying certain levels of CH 2 O degradation performance, the efficient degradation of CH 2 O over inorganic semiconductors is hindered by the severe recombination of photogenerated charges [ 19 , 20 , 21 , 22 ].…”

“…Thus, embedding dual-atom catalysts in COFs presents a substantial opportunity to surpass the constraints of single-atom catalysts. However, the precise design and successful construction of dual-atom catalyst loading sites on COFs remain significant experimental challenges with few successes [ 16 ]. Thus, the strategic design of dual-atom photocatalysts becomes imperative to direct experimental synthesis and unveil the underlying mechanisms of CH 2 O photooxidation.…”