Typical Gaseous Semi-Volatile Metals Adsorption by Meta-Kaolinite: A DFT Study

Xinye Wang, Min Chen, Changqi Liu, Changsheng Bu, Jubing Zhang, Chuanwen Zhao and Yaji Huang
Additional contact information
Xinye Wang: Jiangsu Provincial Key Laboratory of Materials Cycling and Pollution Control, School of Energy and Mechanical Engineering, Nanjing Normal University, Nanjing 210042, China
Min Chen: Jiangsu Provincial Key Laboratory of Materials Cycling and Pollution Control, School of Energy and Mechanical Engineering, Nanjing Normal University, Nanjing 210042, China
Changqi Liu: Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education, School of Energy and Environment, Southeast University, Nanjing 210096, China
Changsheng Bu: Jiangsu Provincial Key Laboratory of Materials Cycling and Pollution Control, School of Energy and Mechanical Engineering, Nanjing Normal University, Nanjing 210042, China
Jubing Zhang: Jiangsu Provincial Key Laboratory of Materials Cycling and Pollution Control, School of Energy and Mechanical Engineering, Nanjing Normal University, Nanjing 210042, China
Chuanwen Zhao: Jiangsu Provincial Key Laboratory of Materials Cycling and Pollution Control, School of Energy and Mechanical Engineering, Nanjing Normal University, Nanjing 210042, China
Yaji Huang: Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education, School of Energy and Environment, Southeast University, Nanjing 210096, China

IJERPH, 2018, vol. 15, issue 10, 1-14

Abstract: Kaolinite can be used as in-furnace adsorbent to capture gaseous semi-volatile metals during combustion, incineration, or gasification processes for the purposes of toxic metals emission control, ash deposition/slagging/corrosion inhibition, ultrafine particulate matter emission control, and so on. In this work, the adsorptions of typical heavy metals (Pb and Cd) and typical alkali metals (Na and K) by meta-kaolinite were investigated by the DFT calculation. The adsorption energies followed the sequence of NaOH-Si surface > KOH-Si surface > PbO-Al surface ≈ CdO-Al surface ≈ NaOH-Al surface > KOH-Al surface > NaCl-Al surface ≈ Na-Si surface > Na-Al surface > KCl-Al surface > Pb-Al surface > PbCl 2 -Al surface > CdCl 2 -Al surface ≈ K-Si surface ≈ PbCl-Al surface > K-Al surface > CdCl-Al surface > NaCl-Si surface > KCl-Si surface > Cd-Al surface. Si surface was found available to the adsorptions of Na, K, and their compounds, although it was invalid to the adsorptions of Pb, Cd, and their compounds. The interactions between adsorbates and surfaces were revealed. Furthermore, the discussion of combining with the experimental data was applied to the subject validity of calculation results and the effect of chlorine on adsorption and the effect of reducing atmosphere on adsorption.

Keywords: lead; cadmium; sodium; potassium; kaolinite; adsorption (search for similar items in EconPapers)
JEL-codes: I I1 I3 Q Q5 (search for similar items in EconPapers)
Date: 2018
References: View references in EconPapers View complete reference list from CitEc
Citations:

Downloads: (external link)
https://www.mdpi.com/1660-4601/15/10/2154/pdf (application/pdf)
https://www.mdpi.com/1660-4601/15/10/2154/ (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:gam:jijerp:v:15:y:2018:i:10:p:2154-:d:173039

Access Statistics for this article

IJERPH is currently edited by Ms. Jenna Liu

More articles in IJERPH from MDPI
Bibliographic data for series maintained by MDPI Indexing Manager ().