Structural and electronic analysis of Li/Al layered double hydroxides and their adsorption for CO2
Hou, Xin-Juan1,2; Li, Huiquan1,2; He, Peng1; Sun, Zhenhua1; Li, Shaopeng1
2017-09-15
发表期刊APPLIED SURFACE SCIENCE
ISSN0169-4332
卷号416页码:411-423
摘要

The most stable structures and electronic properties of different Li/Al layered double hydroxides models (i.e., Li/Al-X, X = F-, Cl-, Br-, OH-, NO3-, CO32-, SO42-) and their hydrates, the adsorption of CO2 on Li/Al-X (X= Cl-, NO3-, CO32-) were ascertained by means of density functional theory. Results revealed that the planes of NO3- and CO32- are parallel with the layers in dehydrated state, although the plane of NO3- becomes vertical with the layers upon the introduction of water molecules. Electronic density analysis suggested that SO42- and CO32- significantly strengthens the reducibility of the Li/Al layered double hydroxides. The distribution of the frontier orbitals indicated the high reactivity of the anions and hydroxyl groups of the layers. The orders of the predicted stability are F- > Cl- >Br- >NO3- for the monovalent anions and SO42- > CO32- for the divalent anions. The calculated adsorption energies of CO2 in Li/Al-X (X= Cl-, NO3-, CO32-) supported the experimental observation that Li/Al-CO3 exhibits higher CO2 capture capacity than Li/Al-NO3 and Li/Al-Cl. Non-covalent interaction analysis indicated that the interactions among mineral surfaces, anions, water and CO2 are dominated by H-bonds, electrostatic interactions, and van der Waals forces. In addition, radial distribution functions were applied to provide insight for the interaction of water or CO2 with carbonate ion and hydroxyl layers. (C) 2017 Elsevier B.V. All rights reserved.

关键词Li/al Layered Double Hydroxides Co2 Non-covalent Interaction Analysis Density Functional Theory
文章类型Article
WOS标题词Science & Technology ; Physical Sciences ; Technology
DOI10.1016/j.apsusc.2017.04.187
收录类别SCI
语种英语
关键词[WOS]Hydrotalcite-like Compounds ; X-ray-diffraction ; Intercalation Compounds ; Dynamics ; Carbonate ; Nitrate ; No3 ; Br ; Capture ; Anions
WOS研究方向Chemistry ; Materials Science ; Physics
WOS类目Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
项目资助者NSFC(51304184)
WOS记录号WOS:000402461900051
引用统计
被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/22621
专题湿法冶金清洁生产技术国家工程实验室
作者单位1.Chinese Acad Sci, Inst Proc Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, Key Lab Green Proc & Engn, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100149, Peoples R China
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Hou, Xin-Juan,Li, Huiquan,He, Peng,et al. Structural and electronic analysis of Li/Al layered double hydroxides and their adsorption for CO2[J]. APPLIED SURFACE SCIENCE,2017,416:411-423.
APA Hou, Xin-Juan,Li, Huiquan,He, Peng,Sun, Zhenhua,&Li, Shaopeng.(2017).Structural and electronic analysis of Li/Al layered double hydroxides and their adsorption for CO2.APPLIED SURFACE SCIENCE,416,411-423.
MLA Hou, Xin-Juan,et al."Structural and electronic analysis of Li/Al layered double hydroxides and their adsorption for CO2".APPLIED SURFACE SCIENCE 416(2017):411-423.
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