A Computational Exploration of Ammonia Adsorption on the Kaolinite Clay Surface

Chemistry Africa - Tập 4 - Trang 905-914 - 2021
Moussa Diawara1, Mady Kamissoko1, Seyfeddine Rahali2, Drissa Samaké3, Moussa Tamboura4, Boubakar Diawara5, Mahamadou Seydou6
1Laboratoire de Centre de Calcul de Modélisation et de Simulation (CCMS), DER de Physique de la Faculté des Sciences et Techniques (FST), Université des Sciences des Techniques et des Technologies de Bamako (USTTB-Mali), Bamako, Mali
2Department of Chemistry, College of Science and Arts, Qassim University, Ar Rass, Saudi Arabia
3Centre National de la Recherche Scientifique et Technologique (CNRST), Bamako, Mali
4DER de Chimie, Faculté des Sciences et Techniques (FST), Université des Sciences des Techniques et des Technologies de Bamako (USTTB-Mali), Bamako, Mali
5Institut de Recherche de Chimie Paris, (IRCP), Chimie ParisTech, PSL Research University, CNRS, Paris, France
6Université de Paris, ITODYS, CNRS, UMR 7086, Paris, France

Tóm tắt

The adsorption mode of ammonia on the (001) surface of kaolinite was explored using the periodic DFT/PBE-D3 method. The thermodynamics and electronic properties such as adsorption energy, bond lengths and density of states were calculated to investigate the adsorption mechanism. Calculated adsorption energies were negative for ammonia-kaolinite complexes indicating a favorable exothermic process. The corrections of the van der Waals dispersion play an important role in stabilizing ammonia-kaolinite interactions. The maximum surface coverage is found to 4.3 molecules/nm2. The geometric parameters, Bader charges and PDOS analysis results showed that ammonia is adsorbed on the surface (001) of kaolinite clay by a hydrogen bond, mainly through the electrostatic interaction between the hydroxyls group of the surface and the nitrogen atom of NH3 molecule. The analysis of the computed infrared spectra of free and adsorbed NH3 highlights the impact of adsorption on its characteristic stretching and bending modes.

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