Molecular Modeling of Ammonia Gas Adsorption onto the Kaolinite Surface with DFT Study

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

3 Scopus Citations
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Author(s)

  • Qi Cheng
  • Yongbing Li
  • Xiaojuan Qiao
  • Yang Zhao
  • Qiuyuan Zhang
  • Yiwen Ju
  • Yaolin Shi

Related Research Unit(s)

Detail(s)

Original languageEnglish
Article number46
Journal / PublicationMinerals
Volume10
Issue number1
Online published2 Jan 2020
Publication statusPublished - Jan 2020

Link(s)

Abstract

With high porosity and being one of the most abundant clay minerals, dried kaolinite may be an excellent adsorbent to remove ammonia gas (NH3). Here, the plane wave pseudopotential method based on density functional theory (DFT) was used to explore the mechanism of ammonia gas adsorption on the dried kaolinite, the Mulliken electric charge, and the partial density of states of atoms of the NH3/kaolinite (001) system. NH3 adsorption on kaolinite can happen in three different type adsorption positions: “top”, “bridge” and “hollow”. The “hollow” position is enclosed by two "upright" hydroxyl groups perpendicular to the (001) surface of kaolinite and a "lying" hydroxyl group parallel to the surface. At this position, the adsorption is the most stable and has the highest adsorption energy. The nitrogen atom of the NH3 molecule bonds with the hydrogen atom in the "upright" hydroxyl group on the (001) surface and its hydrogen atom forms HN … O hydrogen bond with oxygen atom in the "lying" hydroxyl group, which leads to the NH3 stably adsorbed on kaolinite (001) surface. A small part of electrons transfer between NH3 molecules and kaolinite creates weakly electrostatic adsorption between them.

Research Area(s)

  • Adsorption, Density functional theory (DFT), Kaolinite, NH3

Citation Format(s)

Molecular Modeling of Ammonia Gas Adsorption onto the Kaolinite Surface with DFT Study. / Cheng, Qi; Li, Yongbing; Qiao, Xiaojuan; Guo, Yang; Zhao, Yang; Zhang, Qiuyuan; Ju, Yiwen; Shi, Yaolin.

In: Minerals, Vol. 10, No. 1, 46, 01.2020.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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