Enhancing CO<sub>2</sub> Adsorption on MgO: Insights into Dopant Selection and Mechanistic Pathways
Inspired by our recent success in designing CO<sub>2</sub>-phobic and CO<sub>2</sub>-philic domains on nano-MgO for effective CO<sub>2</sub> adsorption, our ongoing efforts focus on incorporating dopants into pristine MgO to further enhance its CO<sub>2</...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-12-01
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| Series: | Biomimetics |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2313-7673/10/1/9 |
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| Summary: | Inspired by our recent success in designing CO<sub>2</sub>-phobic and CO<sub>2</sub>-philic domains on nano-MgO for effective CO<sub>2</sub> adsorption, our ongoing efforts focus on incorporating dopants into pristine MgO to further enhance its CO<sub>2</sub> adsorption capabilities. However, a clear set of guidelines for dopant selection and a holistic understanding of the underlying mechanisms is still lacking. In our investigation, we combined first-principles calculations with experimental approaches to explore the crystal and electronic structural changes in MgO doped with high-valence elements (Al, C, Si, and Ti) and their interactions with CO<sub>2</sub>. Our findings unveiled two distinct mechanisms for CO<sub>2</sub> capture: Ti-driven catalytic CO<sub>2</sub> decomposition and CO<sub>2</sub> polarization induced by Al, C, and Si. Ti doping induced outward Ti atom displacement and structural distortion, facilitating CO<sub>2</sub> dissociation, whereas C doping substantially bolstered the electron donation capacity and CO<sub>2</sub> adsorption energy. Pristine and C-doped MgO engaged CO<sub>2</sub> through surface O atoms, while Al-, Si-, and Ti-doped MgO predominantly relied on dopant–O atom interactions. Our comprehensive research, integrating computational modeling and experimental work supported by scanning electron microscopy and thermal gravimetric analysis, confirmed the superior CO<sub>2</sub> adsorption capabilities of C-doped MgO. This yielded profound insights into the mechanisms and principles that govern dopant selection and design. |
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| ISSN: | 2313-7673 |