Structural analysis of dehydrated gibbsite-based layered double hydroxides Li-Al-X (X = F-, Cl-, Br-, I-, OH-, NO3-, CO32-, and SO42-) by DFT calculations

被引：11

作者：

Barbosa, Anna Carolina de A. ^{[1
]}

Fonseca, Carla G. ^{[1
]}

Wypych, Fernando ^{[2
]}

Leitao, Alexandre A. ^{[1
]}

机构：

[1] Univ Fed Juiz de Fora, Chem Dept, BR-36036330 Juiz De Fora, MG, Brazil

[2] Univ Fed Parana, Chem Dept, CEPESQ Res Ctr Appl Chem, POB 19032, BR-81531980 Curitiba, Parana, Brazil

来源：

NEW JOURNAL OF CHEMISTRY | 2020年 / 44卷 / 24期

关键词：

HYDROTALCITE-LIKE COMPOUNDS; INTERCALATION COMPOUNDS; CRYSTAL-STRUCTURE; LITHIUM; EXCHANGE; REFINEMENT; SORPTION; NMR; RAY; ZN;

D O I：

10.1039/c9nj06454k

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Ab initiocalculations were performed in order to discuss the structural modifications derived from anion exchange in Li-Al-Cl LDH, a compound formed by the treatment of gibbsite with aqueous lithium chloride (LiCl). The Cl(-)ion in the LDH precursor was exchanged for a series of mono- and divalent anions, namely F-, Br-, OH-, I-, NO3-, CO32-, and SO42-. The XRD, NMR, and IR spectra were evaluated and direct comparisons with the experimental data showed good agreement. The interactions between the anions and the layers were evidenced by the charge density difference. It could be observed that the smaller thecparameter, the stronger the interaction between the layer and the anion. From pDOS analysis, it was possible to identify the basic sites in these LDHs. These sites may be responsible for the LDH selectivity in catalysis and for their adsorption properties.

引用

页码：10137 / 10145

页数：9

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