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Computational Study on the Al۳+ Substitution and Porous Agent Effect on Geopolymer Foams Formation

Publish place: Chemical Review and Letters، Vol: 7، Issue: 1
Publish Year: 1403
نوع سند: مقاله ژورنالی
زبان: English
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لینک ثابت به این Paper:
https://civilica.com/doc/2035955

شناسه ملی سند علمی:

JR_CHRL-7-1_010

تاریخ نمایه سازی: 8 مرداد 1403

Abstract:

This work explores the replacement of Al۳+ by Fe۲+ or Fe۳+ and the effect of porous agent on geopolymers foam formation, using DFT at the level of theory B۳LYP/۶-۳۱G+(d, p). The obtained results show values of HOMO-LUMO gaps that are respectively ۱۳۰.۴۶ ; ۹۳.۳ and ۱۴.۳۸ Kcal.mol-۱ for [Al(OH)۴]-, [Fe(OH)۴]- and [Fe(OH)۴]۲- monomers and; ۶۳.۷۹, ۵.۶۵, ۱۵۵.۵۵ and ۳۶.۱۳ Kcal.mol-۱ for oligomers[(OH)۲Al–(O–Si(OH)۳)۲]- , [(OH)۲Fe–(O–Si(OH)۳)۲]- , [Al–(O–Si(OH)۳)۴]- and Fe–(O–Si(OH)۳)۴]۲-. Calculations using thermodynamics parameter reveals the most favorable porous agent amongst the three (silica fume, aluminum powder and oxygenated water) tested. The results reveal that aluminum powder seems to be the best candidate with the lowest change in G (-۱۹۰.۶۱ Kcal.mol-۱) and S (-۸۲.۹۴ cal/mol.K).

Keywords:

Geopolymers , Foam , porous agent , DFT , HOMO-LUMO gap

Authors

Patouossa Issofa

Department of Inorganic Chemistry, Faculty of Science, University of Yaoundé I, Yaoundé, Cameroon

Nouping Joelle Nadia

Department of Inorganic Chemistry, Faculty of Science, University of Yaoundé I, Yaoundé, Cameroon

Kenmogne Joseline Flore

Laboratory of Theoretical Chemistry (LCT) and Namur Institute of Structured Matter (NISM), University of Namur, Namur, Belgium

Kamseu Elie

Laboratory of Materials, Local Materials Promotion Authority, MINRESI/MIPROMALO, Yaoundé, , Cameroon

Gouet Bebga

Department of Chemistry, High Teacher Training College, University of Yaoundé I, Yaoundé, Cameroon

Rossignol Sylvie

Institut de Recherche sur les Céramiques, Université de Limoges, Limoges, France

Mbouombouo Ibrahim

Department of Applied Chemistry, Faculty of Science, University of Ebolowa, Ebolowa, Cameroon

Eric Njankwa Njabon

Physical and Theoretical Chemistry Unit, Laboratory of Applied Physical and Analytical Chemistry, Faculty of Science, University of Yaoundé I, P.O. Box ۸۱۲, Yaoundé, Cameroon