Herein, novel magnetic nickel incorporated carbon nanofibers (Ni@CNF) were successfully synthesized via electrostatic spinning method for sulfadiazine (SDZ) adsorption. We combined computational and experimental tools to clarify the distinct nature of SDZ on Ni@CNF. Extensive computations and characterizations of SDZ-Ni adsorption complexes evidenced that Ni atoms were indispensable for SDZ adsorption and increasing the number of Ni atoms in Ni@CNF significantly improved SDZ adsorption due to the lower adsorption energy (E_ad). As we surmised, the adsorption capacity of Ni@CNF enhanced gradually with increasing the mass ratio of Ni in the composite. The as-prepared 9%Ni@CNF achieved removal efficiency of 98.9% for SDZ (2.5 mg/L) in 25 min, while the pure CNF hardly removed any SDZ under the identical conditions. The experimental data was better fitted by the Langmuir model with the maximum monolayer adsorption capacity of 103.21 mg/g at 318 K. Besides, the 9%Ni@CNF exhibited great applicability to various organic contaminants, and excellent stability and reusability over five consecutive cycles. Overall, for the first time, we provide the evidence that Ni atoms in the Ni@CNF plays a crucial role in SDZ adsorption, which can guide us for constructing nickle incorporated adsorbents with impressive adsorption capacity in environmental remediation.

在此，通过静电纺丝法成功合成了新型磁性镍掺入碳纳米纤维（Ni@CNF），用于磺胺嘧啶（SDZ）吸附。我们结合计算和实验工具来阐明 SDZ 在 Ni@CNF 上的独特性质。SDZ-Ni 吸附配合物的大量计算和表征表明，Ni 原子对于 SDZ 吸附是必不可少的，并且由于较低的吸附能 ( E _ad )，增加 Ni@CNF 中 Ni 原子的数量显着改善了 SDZ 吸附。正如我们推测的那样，Ni@CNF的吸附能力随着复合材料中Ni质量比的增加而逐渐增强。 所制备的 9%Ni@CNF在 25 天内对 SDZ (2.5 mg/L) 的去除效率达到 98.9% min，而纯 CNF 在相同条件下几乎没有去除任何 SDZ。实验数据更符合 Langmuir 模型， 在 318 K 时最大单层吸附容量为 103.21 mg/g。此外，9%Ni@CNF 对各种有机污染物表现出良好的适用性，在连续 5 次循环中表现出优异的稳定性和可重复使用性. 总体而言，我们首次提供证据表明 Ni@CNF 中的 Ni 原子在 SDZ 吸附中起着至关重要的作用，这可以指导我们构建在环境修复中具有令人印象深刻的吸附能力的镍结合吸附剂。