Computational Investigation of Ca(OH)2 / CaO for Thermochemical Energy Storage
| dc.contributor.advisor | Getachew Gizaw | |
| dc.contributor.author | Sada Husen | |
| dc.date.accessioned | 2025-08-17T22:52:23Z | |
| dc.date.available | 2025-08-17T22:52:23Z | |
| dc.date.issued | 2024-06 | |
| dc.description.abstract | Thermochemical energy storage (TCES) systems are essential for improving the efficiency and reliability of renewable energy technologies. Calcium hydroxide (Ca(OH)₂) and calcium oxide (CaO) are promising candidates for TCES due to their high energy density and reversible hydration-dehydration reactions. This study presents a comprehensive computational investigation of Li and Li₂-doped Ca(OH)₂/CaO clusters using the Vienna Ab initio Simulation Package (VASP) and ABCluster software. Clusters of Ca(OH)₂ and CaO with sizes ranging from n=1 to n=10 was prepared, and low-lying isomers were selected for detailed analysis. Density Functional Theory (DFT) calculations were conducted to optimize the geometries and compute binding energy, formation energy, and second-order energy corrections. It is evident from the stability analysis that the doped clusters' average binding energies and formation energies are higher than those of the comparable pure Ca(OH)n and (CaO) clusters. Maximum peaks of the second order energy differences are seen for LiCan−1(OH)n (n=2−10), Li2Can−1(OH)n (n=2−10) and LiCan-1On (n=2-10), Li2Can-1On (n=2-10) clusters at n=6, 4, and 2 suggesting that these clusters are more stable than the clusters that are surrounding them. Clusters with n=6 were specifically chosen for evaluating energy storage potential. Additionally, dehydration curves were plotted to assess the energy release characteristics. The results demonstrate that Li and Li₂ doping significantly enhances the thermochemical properties of Ca(OH)₂/CaO clusters, resulting in higher energy storage density, improved reaction kinetics, and better cycling stability. | |
| dc.identifier.uri | https://etd.aau.edu.et/handle/123456789/6928 | |
| dc.language.iso | en_US | |
| dc.publisher | Addis Ababa University | |
| dc.subject | Computational Investigation | |
| dc.subject | Ca(OH)2 /CaO | |
| dc.subject | Thermochemical Energy Storage | |
| dc.title | Computational Investigation of Ca(OH)2 / CaO for Thermochemical Energy Storage | |
| dc.type | Thesis |