| Title: | Selective catalytic oxidation of formaldehyde on single V- and Cr-atom decorated magnetic C(4)N(3) substrate: A first principles study |
| Author(s): | Li D; Chen X; Huang Y; Zhang G; Zhou D; Xiao B; |
| Address: | "College of Materials and Chemistry & Chemical Engineering, Chengdu University of Technology, Chengdu 610059, China. College of Materials and Chemistry & Chemical Engineering, Chengdu University of Technology, Chengdu 610059, China; State Environmental Protection Key Laboratory of Synergetic Control and Joint Remediation for Soil & Water Pollution, Chengdu University of Technology, Chengdu 610059, China. Electronic address: chenxianfei2014@cdut.edu.cn. College of Environment and Ecology, Chengdu University of Technology, Chengdu 610059, China; State Environmental Protection Key Laboratory of Synergetic Control and Joint Remediation for Soil & Water Pollution, Chengdu University of Technology, Chengdu 610059, China. Electronic address: huangyi@cdut.cn. College of Environment and Ecology, Chengdu University of Technology, Chengdu 610059, China; State Environmental Protection Key Laboratory of Synergetic Control and Joint Remediation for Soil & Water Pollution, Chengdu University of Technology, Chengdu 610059, China. College of Environment and Ecology, Chengdu University of Technology, Chengdu 610059, China. School of Energy and Power Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China" |
| DOI: | 10.1016/j.jhazmat.2022.129608 |
| ISSN/ISBN: | 1873-3336 (Electronic) 0304-3894 (Linking) |
| Abstract: | "Formaldehyde (HCHO) is the most common indoor hazardous pollutant and has attracted great concern because its long-term exposure has adverse health effects on humans. Retention and catalytic oxidation of highly hazardous HCHO is an efficient and environmentally friendly method to use for air remediation, but a major obstacle to this procedure is the lack of an appropriate catalyst. Herein, two-dimensional magnetic C(4)N(3) material with a 3d-transition metal as activate sites was systemically investigated in HCHO oxidation using density functional theory calculations. The results show that V-C(4)N(3) and Cr-C(4)N(3) have high structural stability and shallow activation barriers for O(2) decomposition; these characteristics provide the necessary precursors for the subsequent oxidation reaction. Moreover, the V-C(4)N(3) and Cr-C(4)N(3) catalysts have unique selective adsorption and catalysis toward HCHO in a mixture of some typical in-door volatile organic compounds (VOCs) and air. The corresponding dynamic barrier for each reaction step was investigated and the mechanism involved in HCHO oxidation was revealed in detail. Aggregation of metal atoms in the V-C(4)N(3) and Cr-C(4)N(3) catalysts is prevented by enormous diffusion resistance, and this is further confirmed by AIMD simulations. These results provide insightful guidance for developing advanced magnetic catalysts for HCHO oxidation to improve the remediation of air contaminants" |
| Keywords: | Adsorption Catalysis *Formaldehyde/chemistry Humans *Magnetic Phenomena Oxidation-Reduction C(4)n(3) First-principles calculations HCHO oxidation Single-atom catalyst Two-dimensional materials; |
| Notes: | "MedlineLi, Deqiao Chen, Xianfei Huang, Yi Zhang, Guanru Zhou, Dan Xiao, Beibei eng Research Support, Non-U.S. Gov't Netherlands 2022/07/26 J Hazard Mater. 2022 Oct 5; 439:129608. doi: 10.1016/j.jhazmat.2022.129608. Epub 2022 Jul 14" |
