Efficient degradation of formaldehyde based on DFT-screened metal-doped C<sub>3</sub>N<sub>6</sub> monolayer photocatalysts: performance evaluation and mechanistic insights
Mengshan Chen, Haijian Wang, Jinhu Wang, Mingyuzhi Sun, Yaxuan Hu, Xue Zhao, Yingtang Zhou
Abstract
with 28 transition metals showed excellent adsorption energy of HCHO, boosting the highly effective capture of HCHO. Meanwhile, an excellent adsorption performance mechanism was further elicited by the electric structure-property relationship. In addition, reaction mechanisms for HCHO degradation and three potential reaction pathways for HCHO degradation were systematically evaluated. Our findings indicated that hydroxyl-assisted dehydrogenation and oxygen-assisted dehydrogenation are the most favorable pathways, with rate-limiting steps involving the formation of ˙OH and ˙O radicals. Overall, this study may provide new insights into a high-throughput screening of novel photocatalysts that are both high-performing and low-cost for the removal of formaldehyde. This, in turn, can accelerate the experimental development process and reduce the associated costs and time consumption.