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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2024-12-01
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| author | Shunnian Wu W. P. Cathie Lee Hashan N. Thenuwara Xu Li Ping Wu |
| author_facet | Shunnian Wu W. P. Cathie Lee Hashan N. Thenuwara Xu Li Ping Wu |
| author_sort | Shunnian Wu |
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| description | 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. |
| format | Article |
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| institution | Kabale University |
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| language | English |
| publishDate | 2024-12-01 |
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| spelling | doaj-art-6d6fa11af0a74829b15db5f05950b0ed2025-01-24T13:24:34ZengMDPI AGBiomimetics2313-76732024-12-01101910.3390/biomimetics10010009Enhancing CO<sub>2</sub> Adsorption on MgO: Insights into Dopant Selection and Mechanistic PathwaysShunnian Wu0W. P. Cathie Lee1Hashan N. Thenuwara2Xu Li3Ping Wu4Entropic Interface Group, Engineering Product Development, Singapore University of Technology and Design, 8 Somapah Road, Singapore 487372, SingaporeEntropic Interface Group, Engineering Product Development, Singapore University of Technology and Design, 8 Somapah Road, Singapore 487372, SingaporeEntropic Interface Group, Engineering Product Development, Singapore University of Technology and Design, 8 Somapah Road, Singapore 487372, SingaporeInstitute of Materials Research and Engineering, Agency for Science, Technology and Research (A*STAR), Fusionopolis Way, Innovis, Singapore 138634, SingaporeEntropic Interface Group, Engineering Product Development, Singapore University of Technology and Design, 8 Somapah Road, Singapore 487372, SingaporeInspired 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.https://www.mdpi.com/2313-7673/10/1/9MgOCO<sub>2</sub> adsorptiondopingcharge donationuneven electron distribution |
| spellingShingle | Shunnian Wu W. P. Cathie Lee Hashan N. Thenuwara Xu Li Ping Wu Enhancing CO<sub>2</sub> Adsorption on MgO: Insights into Dopant Selection and Mechanistic Pathways Biomimetics MgO CO<sub>2</sub> adsorption doping charge donation uneven electron distribution |
| title | Enhancing CO<sub>2</sub> Adsorption on MgO: Insights into Dopant Selection and Mechanistic Pathways |
| title_full | Enhancing CO<sub>2</sub> Adsorption on MgO: Insights into Dopant Selection and Mechanistic Pathways |
| title_fullStr | Enhancing CO<sub>2</sub> Adsorption on MgO: Insights into Dopant Selection and Mechanistic Pathways |
| title_full_unstemmed | Enhancing CO<sub>2</sub> Adsorption on MgO: Insights into Dopant Selection and Mechanistic Pathways |
| title_short | Enhancing CO<sub>2</sub> Adsorption on MgO: Insights into Dopant Selection and Mechanistic Pathways |
| title_sort | enhancing co sub 2 sub adsorption on mgo insights into dopant selection and mechanistic pathways |
| topic | MgO CO<sub>2</sub> adsorption doping charge donation uneven electron distribution |
| url | https://www.mdpi.com/2313-7673/10/1/9 |
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