1
Return

Solid-state adsorption of citric acid on calcium carbonate: DFT insights

delete2026-05-08
delete0
PRE
AI
S
Safia Izzaouihda *
A
Ahmed E.L. Hammoumi
Y
Yousra Boubnane
Y
Youssef Bou-Ouzoukni
S
Saloua Sebbahi
H
Hassna Abou El Makarim
DOI：10.1016/j.comptc.2026.115856delete
deleteOriginal
deleteOriginal request for help
deleteShare
deleteSave
Abstract

Abstract

En 中文
• Citric acid adsorption on CaCO₃ (104) probed by DFT and IGMH analysis. • Monodentate adsorption is energetically favored over bidentate mode. • Adsorption energy of −0.63 eV confirms stability of monodentate mode. • CaO coordination and H-bonding dominate stabilization at calcite surface. • Insights advance eco-friendly scale inhibition strategies for water systems.
Keywords:
citric acid
CaCO₃
DFT
adsorption
surface chemistry

Journal

Computational and Theoretical Chemistry cover
Computational and Theoretical Chemistry
IF:
2.8
Papers:
771
Citations:
7.2K

Organization

M
mohammed v university
Scholars:
283
Papers: 115
Citations: 0
I
ibn zohr university
Scholars:
235
Papers: 98
Citations: 2
Cited Papers

Cited Papers

Citing Papers

Citing Papers