Influence of doping Fe on performance of calcium-based doped materials for thermochemical energy storage: A DFT study

Performance enhancement mechanisms of calcium-based thermochemical energy storage compounds: insights from first-principles and experimental investigations

“…In recent years, electronic/atomic scale computational modeling such as density functional theory (DFT) and molecular dynamics (MD), allowing for efficient and adventurous materials design from the nanoscale, has emerged as an invaluable tool with the development of computational power. [24][25][26] In the eld of calcium looping (CaL), Kong et al 27 utilized rst-principles calculations to demonstrate that Fedoping on the CaO surface forms an inert structure when oxidized by O 2− , providing mechanical support to enhance sintering resistance. Ma et al 28 employed density functional theory (DFT) to investigate the adsorption energy of CaO clusters on modied CaO surfaces.…”