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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

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.

KeywordLi/al Layered Double Hydroxides Co2 Non-covalent Interaction Analysis Density Functional Theory
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
Indexed BySCI
WOS KeywordHydrotalcite-like Compounds ; X-ray-diffraction ; Intercalation Compounds ; Dynamics ; Carbonate ; Nitrate ; No3 ; Br ; Capture ; Anions
WOS Research AreaChemistry ; Materials Science ; Physics
WOS SubjectChemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
Funding OrganizationNSFC(51304184)
WOS IDWOS:000402461900051
Citation statistics
Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Affiliation1.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
Recommended Citation
GB/T 7714
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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