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Abstract Carbon capture, sequestration and utilization offers a viable solution for reducing the total amount of atmospheric CO2concentrations. On an industrial scale, amine‐based solvents are extensively employed for CO2capture through chemisorption. Nevertheless, this method is marked by the high cost associated with solvent regeneration, high vapor pressure, and the corrosive and toxic attributes of by‐products, such as nitrosamines. An alternative approach is the biomimicry of sustainable materials that have strong affinity and selectivity for CO2. Bioinspired approaches, such as those based on naturally occurring amino acids, have been proposed for direct air capture methodologies. In this study, we present a database consisting of 960 dipeptide molecular structures, composed of the 20 naturally occurring amino acids. Those structures were analyzed with a novel computational workflow presented in this work that considers certain interaction sites that determine CO2affinity. Density functional theory (DFT) and symmetry‐adapted perturbation theory (SAPT) computations were performed for the calculation of CO2interaction energies, which allowed to limit our search space to 400 unique dipeptide structures. Using this computational workflow, we provide statistical insights into dipeptides and their affinity for CO2binding, as well as design principles that can further enhance CO2capture through cooperative binding.
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This content will become publicly available on December 1, 2026
CO 2 Capture, Utilization, and Storage using Amino Acids
Abstract The capture, utilization, and storage of CO2are the primary options to minimize the adverse effects of global warming and related climate change resulting from increased anthropogenic CO2emissions. In recent years, amino acids and amino acid‐based ionic liquids (AAILs) are proposed as promising alternatives to the traditional aqueous amine solvent‐based CO2capture technology due to the presence of the ─NH2group and a CO2adsorption mechanism like amines, but with many additional advantages. Besides CO2absorption in solvent form, amino acids/AAILs‐functionalized porous sorbents demonstrate potential in CO2adsorption technology, a promising alternative to solvent‐based CO2absorption technology, as they can avoid the huge energy penalty associated with aqueous solution regeneration by heating. Additionally, amino acids/AAILs, with their CO2capture abilities, have demonstrated their potential in other promising CO2sequestration technologies: direct air capture, CO2mineralization using alkaline industrial waste, and conversion of CO2into value‐added products. This article reviews the mechanism, comparative performance, and prospects of amino acid‐based state‐of‐the‐art technologies for CO2absorption and adsorption, direct air capture, bio‐mineralization, and conversion of CO2into value‐added products, which is helpful for the further development of amino acid‐based CO2sequestration technologies.
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- Award ID(s):
- 2328250
- PAR ID:
- 10655385
- Publisher / Repository:
- Wiley
- Date Published:
- Journal Name:
- Advanced Sustainable Systems
- Volume:
- 9
- Issue:
- 12
- ISSN:
- 2366-7486
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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