Uptake of heavy metal ions in layered double hydroxides and applications in cementitious materials: experimental evidence and first-principle study

Bo Li, Shizhe Zhang, Qiu Li, Neng Li, Bo Yuan, Wei Chen, H.J.H. Brouwers, Qingliang Yu

Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademicpeer review

Uittreksel

The uptake mechanism of heavy metal ions in layered double hydroxides (LDHs) is investigated in this paper via solid-solution exchange experiments and first principle study. The uptake capacities of C-LDHs for heavy metal ions from solutions are experimentally investigated and the structures of LDHs doped with various heavy metal ions are revealed. The doped structures of LDHs are further re-established with first principle calculations. The results show that Cu2+ or Cr3+ ions are immobilized in the form of isomorphic substitution for Mg2+ and Al3+ in the plate of the layered structure, respectively, during reconstruction of calcined LDHs, forming a non-stoichiometric structure. The structure of the Cu2+ doped LDHs is identified as [Mg2+(1−x)(1−z)Cu2+(1−x)zAl3+x(OH)2] An−x/n·yH2O, where z is the molar ratio of Cu2+ to Mg2+. The structure of Cr3+ doped LDHs is identified as [Mg2+1−x Cr3+xzAl3+x(1−z)(OH)2] An−(x+z)/n·yH2O, where z is the molar ratio of Cr3+ to Al3+. The Cu2+ or Cr3+ ions in the hardened cement paste modified with calcined Mg-Al LDHs as immobilizing admixture can be efficiently removed from the pore solution and chemically stabilized in the structure of LDHs.
TaalEngels
Pagina's96-107
Aantal pagina's12
TijdschriftConstruction and Building Materials
Volume222
DOI's
StatusGepubliceerd - 20 okt 2019

Vingerafdruk

Hydroxides
Heavy Metals
Heavy ions
Heavy metals
Metal ions
Ions
Solid solutions
Cements
Substitution reactions
Experiments
Ointments

Trefwoorden

    Citeer dit

    @article{919d8bcbc8a74ae5b839a4e8c1ecb6d2,
    title = "Uptake of heavy metal ions in layered double hydroxides and applications in cementitious materials: experimental evidence and first-principle study",
    abstract = "The uptake mechanism of heavy metal ions in layered double hydroxides (LDHs) is investigated in this paper via solid-solution exchange experiments and first principle study. The uptake capacities of C-LDHs for heavy metal ions from solutions are experimentally investigated and the structures of LDHs doped with various heavy metal ions are revealed. The doped structures of LDHs are further re-established with first principle calculations. The results show that Cu2+ or Cr3+ ions are immobilized in the form of isomorphic substitution for Mg2+ and Al3+ in the plate of the layered structure, respectively, during reconstruction of calcined LDHs, forming a non-stoichiometric structure. The structure of the Cu2+ doped LDHs is identified as [Mg2+(1−x)(1−z)Cu2+(1−x)zAl3+x(OH)2] An−x/n·yH2O, where z is the molar ratio of Cu2+ to Mg2+. The structure of Cr3+ doped LDHs is identified as [Mg2+1−x Cr3+xzAl3+x(1−z)(OH)2] An−(x+z)/n·yH2O, where z is the molar ratio of Cr3+ to Al3+. The Cu2+ or Cr3+ ions in the hardened cement paste modified with calcined Mg-Al LDHs as immobilizing admixture can be efficiently removed from the pore solution and chemically stabilized in the structure of LDHs.",
    keywords = "First principle calculation, Heavy metal ions, Layered double hydroxides, Solid state NMR",
    author = "Bo Li and Shizhe Zhang and Qiu Li and Neng Li and Bo Yuan and Wei Chen and H.J.H. Brouwers and Qingliang Yu",
    year = "2019",
    month = "10",
    day = "20",
    doi = "10.1016/j.conbuildmat.2019.06.135",
    language = "English",
    volume = "222",
    pages = "96--107",
    journal = "Construction and Building Materials",
    issn = "0950-0618",
    publisher = "Elsevier",

    }

    Uptake of heavy metal ions in layered double hydroxides and applications in cementitious materials : experimental evidence and first-principle study. / Li, Bo; Zhang, Shizhe; Li, Qiu; Li, Neng; Yuan, Bo; Chen, Wei; Brouwers, H.J.H.; Yu, Qingliang.

    In: Construction and Building Materials, Vol. 222, 20.10.2019, blz. 96-107.

    Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademicpeer review

    TY - JOUR

    T1 - Uptake of heavy metal ions in layered double hydroxides and applications in cementitious materials

    T2 - Construction and Building Materials

    AU - Li,Bo

    AU - Zhang,Shizhe

    AU - Li,Qiu

    AU - Li,Neng

    AU - Yuan,Bo

    AU - Chen,Wei

    AU - Brouwers,H.J.H.

    AU - Yu,Qingliang

    PY - 2019/10/20

    Y1 - 2019/10/20

    N2 - The uptake mechanism of heavy metal ions in layered double hydroxides (LDHs) is investigated in this paper via solid-solution exchange experiments and first principle study. The uptake capacities of C-LDHs for heavy metal ions from solutions are experimentally investigated and the structures of LDHs doped with various heavy metal ions are revealed. The doped structures of LDHs are further re-established with first principle calculations. The results show that Cu2+ or Cr3+ ions are immobilized in the form of isomorphic substitution for Mg2+ and Al3+ in the plate of the layered structure, respectively, during reconstruction of calcined LDHs, forming a non-stoichiometric structure. The structure of the Cu2+ doped LDHs is identified as [Mg2+(1−x)(1−z)Cu2+(1−x)zAl3+x(OH)2] An−x/n·yH2O, where z is the molar ratio of Cu2+ to Mg2+. The structure of Cr3+ doped LDHs is identified as [Mg2+1−x Cr3+xzAl3+x(1−z)(OH)2] An−(x+z)/n·yH2O, where z is the molar ratio of Cr3+ to Al3+. The Cu2+ or Cr3+ ions in the hardened cement paste modified with calcined Mg-Al LDHs as immobilizing admixture can be efficiently removed from the pore solution and chemically stabilized in the structure of LDHs.

    AB - The uptake mechanism of heavy metal ions in layered double hydroxides (LDHs) is investigated in this paper via solid-solution exchange experiments and first principle study. The uptake capacities of C-LDHs for heavy metal ions from solutions are experimentally investigated and the structures of LDHs doped with various heavy metal ions are revealed. The doped structures of LDHs are further re-established with first principle calculations. The results show that Cu2+ or Cr3+ ions are immobilized in the form of isomorphic substitution for Mg2+ and Al3+ in the plate of the layered structure, respectively, during reconstruction of calcined LDHs, forming a non-stoichiometric structure. The structure of the Cu2+ doped LDHs is identified as [Mg2+(1−x)(1−z)Cu2+(1−x)zAl3+x(OH)2] An−x/n·yH2O, where z is the molar ratio of Cu2+ to Mg2+. The structure of Cr3+ doped LDHs is identified as [Mg2+1−x Cr3+xzAl3+x(1−z)(OH)2] An−(x+z)/n·yH2O, where z is the molar ratio of Cr3+ to Al3+. The Cu2+ or Cr3+ ions in the hardened cement paste modified with calcined Mg-Al LDHs as immobilizing admixture can be efficiently removed from the pore solution and chemically stabilized in the structure of LDHs.

    KW - First principle calculation

    KW - Heavy metal ions

    KW - Layered double hydroxides

    KW - Solid state NMR

    UR - http://www.scopus.com/inward/record.url?scp=85067560804&partnerID=8YFLogxK

    U2 - 10.1016/j.conbuildmat.2019.06.135

    DO - 10.1016/j.conbuildmat.2019.06.135

    M3 - Article

    VL - 222

    SP - 96

    EP - 107

    JO - Construction and Building Materials

    JF - Construction and Building Materials

    SN - 0950-0618

    ER -