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Novel nitrogen-doped KFeS2/C composites for the efficient removal of Cr(VI)
Environmental Science: Nano ( IF 5.8 ) Pub Date : 2021-3-16 , DOI: 10.1039/d0en01283a
Qiaohong Su 1, 2, 3, 4, 5 , Adnan Ali Khan 6, 7, 8, 9 , Zhi Su 5, 10, 11, 12 , Chen Tian 1, 2, 3, 4, 5 , Xiaoqin Li 1, 2, 3, 4, 5 , Jiahua Gu 1, 2, 3, 4, 5 , Ting Zhang 1, 2, 3, 4, 5 , Rashid Ahmad 6, 7, 8, 9 , Xintai Su 1, 2, 3, 4, 5 , Zhang Lin 1, 2, 3, 4, 5
Environmental Science: Nano ( IF 5.8 ) Pub Date : 2021-3-16 , DOI: 10.1039/d0en01283a
Qiaohong Su 1, 2, 3, 4, 5 , Adnan Ali Khan 6, 7, 8, 9 , Zhi Su 5, 10, 11, 12 , Chen Tian 1, 2, 3, 4, 5 , Xiaoqin Li 1, 2, 3, 4, 5 , Jiahua Gu 1, 2, 3, 4, 5 , Ting Zhang 1, 2, 3, 4, 5 , Rashid Ahmad 6, 7, 8, 9 , Xintai Su 1, 2, 3, 4, 5 , Zhang Lin 1, 2, 3, 4, 5
Affiliation
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Adsorbents with excellent redox or adsorption properties are beneficial for the efficient removal of heavy metals. In this work, a novel nitrogen-doped KFeS2/C composite (NSC-1.3) was first prepared by a simple one-step pyrolysis method and used to effectively remove Cr(VI) from aqueous solutions. The kinetics and adsorption isotherms of Cr(VI) were in accordance with pseudo-second-order kinetic and Langmuir models, respectively. The maximum adsorption capacity of NSC-1.3 was 575.68 mg g−1 at 318 K and 326.8 mg g−1 at 298 K. The removal mechanism of Cr(VI) by NSC-1.3 was first discussed by X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT) simulation. The XPS analysis showed that nitrogen or carbon functional groups provide abundant active sites for Cr(VI) adsorption, and Sn2− or S8 in NSC-1.3 reduces highly toxic Cr(VI) to less toxic Cr(III). The XPS analysis showed that the removal mechanism of Cr(VI) was through adsorption and redox reaction, but the dominant one was the redox reaction. DFT simulations showed that N atoms doping was feasible and thermodynamically stable. In addition, H2CrO4 makes stronger intermolecular hydrogen bonds and larger adsorption energies with the N-doped KFeS2 layer during the adsorption process, indicating that the N-doped system has a higher adsorption capacity for Cr(VI). This study confirms the importance of the adsorption and redox reaction mechanism of this new composite material, and has promising potential for the removal of highly toxic Cr(VI) from aqueous solutions.
中文翻译:
新型氮掺杂KFeS2 / C复合材料,可有效去除Cr(VI)
具有出色的氧化还原或吸附性能的吸附剂有利于有效去除重金属。在这项工作中,首先通过简单的一步热解方法制备了一种新型的氮掺杂KFeS 2 / C复合材料(NSC-1.3),并用于从水溶液中有效去除Cr(VI)。Cr(VI)的动力学和吸附等温线分别符合伪二级动力学模型和Langmuir模型。NSC-1.3的最大吸附容量为575.68毫克克-1在318 K和326.8毫克克-1在298K的Cr的除去机构(VINSC-1.3首次提出的方法是X射线光电子能谱(XPS)和密度泛函理论(DFT)模拟。XPS分析表明,氮或碳官能团为Cr(VI)吸附提供了丰富的活性位点,NSC-1.3中的S n 2-或S 8将高毒性Cr(VI)还原为毒性较小的Cr(III)。XPS分析表明,Cr(VI)的去除机理是通过吸附和氧化还原反应,但主要的是氧化还原反应。DFT模拟表明,N原子掺杂是可行的并且热力学稳定。另外,H 2 CrO 4N掺杂的KFeS 2层在吸附过程中具有更强的分子间氢键和更大的吸附能,表明N掺杂体系对Cr(VI)的吸附能力更高。这项研究证实了这种新型复合材料的吸附和氧化还原反应机理的重要性,并且对于从水溶液中去除剧毒的Cr(VI)具有广阔的前景。
更新日期:2021-03-26
中文翻译:
![](https://scdn.x-mol.com/jcss/images/paperTranslation.png)
新型氮掺杂KFeS2 / C复合材料,可有效去除Cr(VI)
具有出色的氧化还原或吸附性能的吸附剂有利于有效去除重金属。在这项工作中,首先通过简单的一步热解方法制备了一种新型的氮掺杂KFeS 2 / C复合材料(NSC-1.3),并用于从水溶液中有效去除Cr(VI)。Cr(VI)的动力学和吸附等温线分别符合伪二级动力学模型和Langmuir模型。NSC-1.3的最大吸附容量为575.68毫克克-1在318 K和326.8毫克克-1在298K的Cr的除去机构(VINSC-1.3首次提出的方法是X射线光电子能谱(XPS)和密度泛函理论(DFT)模拟。XPS分析表明,氮或碳官能团为Cr(VI)吸附提供了丰富的活性位点,NSC-1.3中的S n 2-或S 8将高毒性Cr(VI)还原为毒性较小的Cr(III)。XPS分析表明,Cr(VI)的去除机理是通过吸附和氧化还原反应,但主要的是氧化还原反应。DFT模拟表明,N原子掺杂是可行的并且热力学稳定。另外,H 2 CrO 4N掺杂的KFeS 2层在吸附过程中具有更强的分子间氢键和更大的吸附能,表明N掺杂体系对Cr(VI)的吸附能力更高。这项研究证实了这种新型复合材料的吸附和氧化还原反应机理的重要性,并且对于从水溶液中去除剧毒的Cr(VI)具有广阔的前景。