Density Functional Theory Insight in Photocatalytic Degradation of Dichlorvos Using Covalent Triazine Frameworks Modified by Various Oxygen-Containing Acid Groups

被引:1
|
作者
Yu, Shouxi [1 ]
Wang, Zhongliao [1 ]
机构
[1] Huaibei Normal Univ, Anhui Prov Ind Gener Technol Res Ctr Alum Mat, Sch Phys & Elect Informat, Anhui Prov Key Lab Pollutant Sensit Mat & Environm, Huaibei 235000, Peoples R China
基金
中国国家自然科学基金;
关键词
organophosphate pesticide; photocatalytic degradation; covalent triazine frameworks; oxygen-containing acid groups; DFT calculation;
D O I
10.3390/toxics12120928
中图分类号
X [环境科学、安全科学];
学科分类号
08 ; 0830 ;
摘要
Dichlorvos (2,2-dichlorovinyl dimethyl phosphate, DDVP) is a highly toxic organophosphorus insecticide, and its persistence in air, water, and soil poses potential threats to human health and ecosystems. Covalent triazine frameworks (CTFs), with their sufficient visible-light harvesting capacity, ameliorated charge separation, and exceptional redox ability, have emerged as promising candidates for the photocatalytic degradation of DDVP. Nevertheless, pure CTFs lack effective oxidative active sites, resulting in elevated reaction energy barriers during the photodegradation of DDVP. In this work, density functional theory (DFT) calculations were employed to investigate the impact of various oxygen-containing acid groups (-COOH, -HSO3, -H2PO3) on DDVP photodegradation performance. First, simulations of the structure and optical properties of modified CTFs reveal that oxygen-containing acid groups induce surface distortion and result in a redshift in the absorption edge. Subsequently, analysis of the density of states, frontier molecular orbitals, surface electrostatic potential, work function, and dipole moment demonstrates that oxygen-containing acid groups enhance CTF polarization, facilitate charge separation, and ameliorate their oxidative capability. Additionally, the free-energy diagram of DDVP degradation uncovers that oxygen-containing acid groups lower the energy barrier by elevating the adsorption and activation capability of DDVP. Notably, -H2PO3 presents optimal potential for the photodegradation of DDVP by unique electronic structure and activation capability. This work offers a valuable reference for the development of oxygen-containing acid CTF-based photocatalysts applied in degrading toxic organophosphate pesticides.
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页数:10
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