Decipher the molecular descriptors and mechanisms controlling sulfonamide adsorption onto mesoporous carbon: Density functional theory calculation and partial least-squares path modeling

Autor:	Hongjun Zhao, Yitao Lyu, Jingrun Hu, Min Li, Weiling Sun
Rok vydání:	2022
Předmět:	Sulfonamides Environmental Engineering Sulfanilamide Health Toxicology and Mutagenesis Environmental Chemistry Adsorption Pollution Waste Management and Disposal Carbon Density Functional Theory
Zdroj:	Journal of hazardous materials. 436
ISSN:	1873-3336
Popis:	Mesoporous carbons (MCs) exhibit excellent removal efficiencies to various organic chemicals. However, how the properties of chemicals influence the adsorption mechanisms and further determine their adsorption onto MCs are poorly understood. We investigated the adsorption of 22 sulfonamides (SAs) onto four MCs, and further uncovered the major molecular descriptors and adsorption mechanisms influencing the adsorption by density functional theory (DFT) and partial least-squares path modeling (PLS-PM). The results revealed that the excess molar refraction (E), McGowan's molar volume (V), energy of the highest occupied molecular orbital (E
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c5a07033586472afc3c7ac90b138d967 https://pubmed.ncbi.nlm.nih.gov/35739800 Zobrazit plný text záznamu Full Text from ScienceDirect