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September 10, 2025CrystalsOpen Access

DFT Investigation into Adsorption–Desorption Properties of Mg/Ni-Doped Calcium-Based Materials

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Authors

WSWei ShiTongren UniversityRLRenwei LiJilin University of Chemical TechnologyXBXin BaoNanjing University of Science and Technology

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Implication

Density functional theory explores improved CO2 adsorption and desorption in calcium-based materials, indicating enhanced performance through doping.

Key Points

  • Dopants Mg and Ni significantly reduce the formation energy of oxygen vacancies, improving material stability during cycles.
  • Co-doping with Mg and Ni lowers the diffusion energy barrier to 2.692 eV, enhancing ion transport efficiency.
  • Adsorption energy is increased to −1.703 eV, forming a stable CO32− structure, optimizing CO2 capture.
  • Desorption energy is reduced to 3.922 eV, promoting enhanced carbonate decomposition in the co-doped system.

Cite This Study

Shi et al. (2025) studied this question.

synapsesocial.com/papers/68c241acb210217d6479fba5https://doi.org/10.3390/cryst15080711
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