文献类型：期刊文献

英文题名：Mechanism of Eu(III), La(III), Nd(III), and Th(IV) removal by g-C3N4 based on spectroscopic analyses and DFT theoretical calculations

作者：Wei, Xiangyue[1,2];Pan, Yixin[1,2];Li, Manli[3];Linghu, Wensheng[4];Guo, Xiaojie[5]

机构：[1]Shaoxing Univ, Sch Civil Engn, Shaoxing 312000, Zhejiang, Peoples R China;[2]Shaoxing Univ, Key Lab Rock Mech & Geohazards Zhejiang Prov, Shaoxing 312000, Zhejiang, Peoples R China;[3]Shaoxing Univ, Key Lab Clean Dyeing & Finishing Technol Zhejiang, Shaoxing 312000, Zhejiang, Peoples R China;[4]Shaoxing Univ, Sch Chem & Chem Engn, Shaoxing 312000, Zhejiang, Peoples R China;[5]Hangzhou Dianzi Univ, Coll Mat & Environm Engn, Hangzhou 310018, Zhejiang, Peoples R China

年份：0

外文期刊名：RESEARCH ON CHEMICAL INTERMEDIATES

收录：SCI-EXPANDED(收录号：WOS:000918670900001)、、WOS

基金：The work was supported by the Zhejiang Basic Public Welfare Research project in 2018 year (LGG18B070002). Prof. S. Zhou from Zhejiang university was great appreciated the DFT calculations.

语种：英文

外文关键词：Rare-earth ion; Actinide ion; DFT calculation; Triazine unit; g-C3N4

外文摘要：Spectroscopy and density functional theory (DFT) were employed to study the mechanism of Eu(III), La(III), Nd(III), and Th(IV) ions adsorption on graphitic carbon nitrides (g-C3N4) from aqueous solutions. Two structures of g-C3N4 were obtained using DFT calculation, triazine (C(3)N(4)a) and tris-triazine (C(3)N(4)b) units. The g-C3N4 layer structure possessed a large amount of = N-, -NH-, -NH2, C-N, and C = N, groups. The basic triazine units and surface functional groups remained after the reaction with ions and generated a three-coordinated (C(3)N(4)a-Eu/La/Nd/Th) structure with ions bound above the C(3)N(4)a plane and six-coordinated (C(3)N(4)b-Eu/La/Nd/Th) structure where the ion was trapped within the C(3)N(4)b plane possessing higher sorption energy and coordination number. Moreover, after reaction with Eu and Nd, the three-coordinated structure derived two structures (C(3)N(4)a-Eu/Nd-A, C(3)N(4)a-Eu/Nd-B) due to the lower sorption energy, which indicated the stability of the six coordination structure was higher than that of three coordination structure. [GRAPHICS]