Modeling the Thermal Decomposition of Solids on the Basis of Lattice Energy ChangesPart 1: Alkaline–Earth Carbonates
| Autor: | Annemarie de La Croix, Robin B. English, Leslie Glasser, Michael E. Brown |
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| Rok vydání: | 1998 |
| Předmět: |
Reaction mechanism
Lattice energy Inorganic chemistry Thermal decomposition Oxide Thermodynamics Activation energy Crystal structure Condensed Matter Physics Decomposition Electronic Optical and Magnetic Materials Inorganic Chemistry Crystal chemistry.chemical_compound chemistry Materials Chemistry Ceramics and Composites Physics::Chemical Physics Physical and Theoretical Chemistry |
| Zdroj: | Journal of Solid State Chemistry. 137:332-345 |
| ISSN: | 0022-4596 |
| DOI: | 10.1016/s0022-4596(97)97746-x |
| Popis: | Decompositions of many solids are of the form: [Equation] As real examples of this reaction pattern, the decompositions of some alkaline-earth metal (Ca, Sr, Ba) carbonates [Equation] were selected for modeling. The crystal structures the reactants and the solid product oxides have been reported in the literature. Symmetry-controlled routes for transforming the reactant into the solid product oxide were devised as possible decomposition pathways. Lattice energies of the reactants, the conjectured transient intermediate structures, and the final products were then estimated by crystal modeling procedures, and profiles of energy changes during the proposed decomposition routes were constructed. Barriers in these energy profiles are compared with experimental values reported for the activation energies of the thermal decompositions. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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