Crystal Engineering of Hydrogen Bonding for Direct Air Capture of CO<sub>2</sub>: A Quantum Crystallography Perspective
Rising atmospheric CO<sub>2</sub> levels demand efficient and sustainable carbon capture solutions. Direct air capture (DAC) via crystallizing hydrogen-bonded frameworks such as carbonate salts has emerged as a promising approach. This review explores the potential of crystal engineering...
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| Format: | Article |
| Language: | English |
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MDPI AG
2024-01-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/14/1/77 |
| _version_ | 1797339949753696256 |
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| author | Sylwia Pawlędzio Xiaoping Wang |
| author_facet | Sylwia Pawlędzio Xiaoping Wang |
| author_sort | Sylwia Pawlędzio |
| collection | DOAJ |
| description | Rising atmospheric CO<sub>2</sub> levels demand efficient and sustainable carbon capture solutions. Direct air capture (DAC) via crystallizing hydrogen-bonded frameworks such as carbonate salts has emerged as a promising approach. This review explores the potential of crystal engineering, in tandem with advanced quantum crystallography techniques and computational modeling, to unlock the full potential of DAC materials. We examine the critical role of hydrogen bonding and other noncovalent interactions within a family of bis-guanidines that governs the formation of carbonate salts with high CO<sub>2</sub> capture capacity and low regeneration energies for utilization. Quantum crystallography and charge density analysis prove instrumental in elucidating these interactions. A case study of a highly insoluble carbonate salt of a 2,6-pyridine-bis-(iminoguanidine) exemplifies the effectiveness of these approaches. However, challenges remain in the systematic and precise determination of hydrogen atom positions and atomic displacement parameters within DAC materials using quantum crystallography, and limitations persist in the accuracy of current energy estimation models for hydrogen bonding interactions. Future directions lie in exploring diverse functional groups, designing advanced hydrogen-bonded frameworks, and seamlessly integrating experimental and computational modeling with machine learning. This synergistic approach promises to propel the design and optimization of DAC materials, paving the way for a more sustainable future. |
| first_indexed | 2024-03-08T09:55:00Z |
| format | Article |
| id | doaj.art-8df984e4e04a473da4c226ec24875e62 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-08T09:55:00Z |
| publishDate | 2024-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-8df984e4e04a473da4c226ec24875e622024-01-29T13:51:27ZengMDPI AGCrystals2073-43522024-01-011417710.3390/cryst14010077Crystal Engineering of Hydrogen Bonding for Direct Air Capture of CO<sub>2</sub>: A Quantum Crystallography PerspectiveSylwia Pawlędzio0Xiaoping Wang1Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USANeutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USARising atmospheric CO<sub>2</sub> levels demand efficient and sustainable carbon capture solutions. Direct air capture (DAC) via crystallizing hydrogen-bonded frameworks such as carbonate salts has emerged as a promising approach. This review explores the potential of crystal engineering, in tandem with advanced quantum crystallography techniques and computational modeling, to unlock the full potential of DAC materials. We examine the critical role of hydrogen bonding and other noncovalent interactions within a family of bis-guanidines that governs the formation of carbonate salts with high CO<sub>2</sub> capture capacity and low regeneration energies for utilization. Quantum crystallography and charge density analysis prove instrumental in elucidating these interactions. A case study of a highly insoluble carbonate salt of a 2,6-pyridine-bis-(iminoguanidine) exemplifies the effectiveness of these approaches. However, challenges remain in the systematic and precise determination of hydrogen atom positions and atomic displacement parameters within DAC materials using quantum crystallography, and limitations persist in the accuracy of current energy estimation models for hydrogen bonding interactions. Future directions lie in exploring diverse functional groups, designing advanced hydrogen-bonded frameworks, and seamlessly integrating experimental and computational modeling with machine learning. This synergistic approach promises to propel the design and optimization of DAC materials, paving the way for a more sustainable future.https://www.mdpi.com/2073-4352/14/1/77direct air capturequantum crystallographyhydrogen bondingneutron diffractionX-ray diffractioncarbon capture |
| spellingShingle | Sylwia Pawlędzio Xiaoping Wang Crystal Engineering of Hydrogen Bonding for Direct Air Capture of CO<sub>2</sub>: A Quantum Crystallography Perspective Crystals direct air capture quantum crystallography hydrogen bonding neutron diffraction X-ray diffraction carbon capture |
| title | Crystal Engineering of Hydrogen Bonding for Direct Air Capture of CO<sub>2</sub>: A Quantum Crystallography Perspective |
| title_full | Crystal Engineering of Hydrogen Bonding for Direct Air Capture of CO<sub>2</sub>: A Quantum Crystallography Perspective |
| title_fullStr | Crystal Engineering of Hydrogen Bonding for Direct Air Capture of CO<sub>2</sub>: A Quantum Crystallography Perspective |
| title_full_unstemmed | Crystal Engineering of Hydrogen Bonding for Direct Air Capture of CO<sub>2</sub>: A Quantum Crystallography Perspective |
| title_short | Crystal Engineering of Hydrogen Bonding for Direct Air Capture of CO<sub>2</sub>: A Quantum Crystallography Perspective |
| title_sort | crystal engineering of hydrogen bonding for direct air capture of co sub 2 sub a quantum crystallography perspective |
| topic | direct air capture quantum crystallography hydrogen bonding neutron diffraction X-ray diffraction carbon capture |
| url | https://www.mdpi.com/2073-4352/14/1/77 |
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