Adsorption is recognised as an efficient method for the removal of contaminants from the water system. Cellulose is widely applied in the fabrication of new material because of its biodegradability, renewability, and abundance in nature. In particular, its adsorption performance to various adsorbates can be fine-tuned by chemical modification. A pyridone di-acid modified microcrystalline cellulose (PDA-MCC) adsorbent was synthesised by a simple two-step reaction, and its use as a highly selective adsorbent towards organic dyes was investigated. Parameters influencing adsorption, which include contact time, concentration of the adsorbate, and solution pH, were studied to determine the optimized adsorption conditions. Adsorption experiments revealed that the adsorbent preferentially adsorbs positively charged organic dyes over negatively charged dyes with an adsorption capacity for positively charged Methylene Blue of 135.46 mg g⁻¹ and for negatively charged Eosin Y of 3.80 mg g⁻¹. Competitive adsorption showed that the adsorbent was able to selectively adsorb the cationic dye from a binary solution of cationic and anionic dyes within 10 min with a separation factor of up to 941.8. Ab initio modelling was performed to determine the mechanism of the selective dye binding and revealed that in addition to electrostatic interaction, non-covalent interactions, e.g. hydrogen bonding, and van der Waals interactions also play an important role in the selective dye adsorption based on the Independent Gradient Model analysis. Furthermore, the adsorbent was readily regenerated by a simple rinsing with dilute HCl without significant loss in performance, which indicates its potential to be used as a dye-selective adsorbent.

吸附被认为是从水系统中去除污染物的有效方法。纤维素由于其生物降解性，可再生性和自然丰度而被广泛应用于新材料的制造中。特别地，其对各种被吸附物的吸附性能可以通过化学改性来微调。通过简单的两步反应合成了吡啶酮二酸改性微晶纤维素（PDA-MCC）吸附剂，并研究了其作为对有机染料的高选择性吸附剂的用途。研究了影响吸附的参数，包括接触时间，吸附物的浓度和溶液的pH，以确定最佳的吸附条件。^-1和带负电荷的3.80毫克克曙红Y ^-1。竞争性吸附表明，该吸附剂能够在10分钟内从阳离子和阴离子染料的二元溶液中选择性吸附阳离子染料，分离系数高达941.8。从头算通过建模确定选择性染料的结合机理，结果表明，除了静电相互作用以外，非共价相互作用（例如氢键）和范德华相互作用在基于独立梯度的选择性染料吸附中也起着重要作用。模型分析。此外，吸附剂可通过用稀HCl进行简单冲洗而容易地再生，而不会造成性能显着损失，这表明其可用作染料选择性吸附剂的潜力。