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- Title
The Equilibrium Stability of CH<sub>4</sub> and CO<sub>2</sub> on the Calcite (10.4) Surface: an Atomistic Thermodynamics Investigation.
- Authors
Assaf, Niveen; Suleiman, Ibrahim; Malkawi, Bassam
- Abstract
The present study utilized the ab initio atomistic thermodynamics technique to assess the stability of pure carbon dioxide and pure methane on the calcite(10.4) systems. The stability of configurations 0.5 ML-A2, 0.75 ML-A2, and 0.75 ML-A1 in CH4/calcite (10.4) systems was shown to be considerable, but only within a limited range of chemical potential. The 1.0 ML-A1 and 1.0 ML-A2 systems of CH4/calcite (10.4) demonstrated remarkable stability throughout a wide range of chemical potentials. The predominant stable forms for CO2/calcite (10.4) systems are the 1.0 ML-B2 and 1.0 ML-A4 structures. The surface free energy phase diagrams demonstrate that CO2 is more favourable than CH4 for adsorption on the calcite (10.4) surface. Paper type: Short communication paper
- Subjects
CALCITE; CHEMICAL potential; PHASE diagrams; FREE energy (Thermodynamics); CHEMICAL stability
- Publication
Jordanian Journal of Engineering & Chemical Industries (JJECI), 2024, Vol 7, Issue 1, p1
- ISSN
2616-9584
- Publication type
Article