Adsorption of sulfamethoxazole and sulfadiazine on phosphorus-containing stalk cellulose under different water pH studie
- PDF / 3,899,432 Bytes
- 16 Pages / 595.276 x 790.866 pts Page_size
- 17 Downloads / 178 Views
RESEARCH ARTICLE
Adsorption of sulfamethoxazole and sulfadiazine on phosphorus-containing stalk cellulose under different water pH studied by quantitative evaluation Liuchun Zheng 1,2 & Dan Peng 3 & Shiping Zhang 4 & Yuebei Yang 1 & Lijuan Zhang 5 & Peipei Meng 6 Received: 24 April 2020 / Accepted: 20 July 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract To improve the high-value application of corn stalk, phosphorus-containing stalk cellulose (PFC) was prepared, characterized, and utilized for the adsorption of sulfamethoxazole (SMZ) and sulfadiazine (SD), with maximum adsorption capacities of 1.385 and 2.527 mg/g at pH 7. As expected, the adsorption efficiency of PFC was strongly affected by pH, and the preferential adsorption order of SMZ− (SD0) > SMZ0 (SD−) > SMZ+ (SD+) was obtained from the experimental results and due to the charges of PFC and the SMZ and SD species. Furthermore, these results were qualitatively linked to the adsorption mechanism, e.g., π+-π electron donor-acceptor (EDA), anion-π bond electrostatic, and hydrophobic interactions. In particular, the adsorption mechanism was further characterized in terms of structure and analyzed systematically using density functional theory (DFT), frontier orbital theory (FOT), and molecular dynamics (MD) simulation, with the aim to explain the theoretical calculation and experimental results. As a result, the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) orbitals revealed the key role of the rings and functional groups of PFC and SMZ (or SD) and validated the optimized structures of PFC+ sulfonamides (SAs)+, PFC− SAs0, and PFC− SAs−, in which their binding energy values, energy gaps, and relevant molecular lengths determined their stability. Additionally, the van der Waals (vdW) energy confirmed the effect of various interactions on adsorption. Keywords Modification . Cellulose . Sulfonamides . Adsorption . Mechanism . Quantitative evaluation
Introduction Sulfonamides (SAs), as a large class of antibiotics, are extensively used in the treatment of human diseases and in livestock production and aquaculture (Song et al. 2019). A very small
amount is accumulated or is absorbed in human bodies, but most is excreted via urine and feces without metabolization (Oberoi et al. 2019). The overuse of SAs results in frequent detection in various environmental matrices (Achermann et al. 2018), e.g., surface water has, higher concentrations of SAs
Dr. Dan Peng as the co-first authors. Responsible Editor: Tito Roberto Cadaval Jr * Liuchun Zheng [email protected] 1
2
3
Department of Transportation and Environment, Shenzhen Institute of Information Technology, Shenzhen 518172, People’s Republic of China
4
School of Chemistry and Environment, South China Normal University, Guangzhou Higher Education Mega Center, Guangzhou 510006, People’s Republic of China
5
School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640, People’s Republic of China
6
College
Data Loading...
