A Review on Carbon Dioxide Hydrate Potential in Technological Applications

Sabil, Khalik M.; Azmi, Nurulhuda; Mukhtar, Hilmi

doi:10.3923/jas.2011.3534.3540

Cited by 15 publications

(10 citation statements)

References 36 publications

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“…CO 2 clathrate hydrates are involved in current potential applications in sustainable industries, such as CO 2 capture technologies, that are necessary to be developed to store this greenhouse gas [1–12] . Thus, both scientific and technological communities, from different fields of chemistry, physics, geology, engineering, etc., have devoted numerous collaborative research efforts, involving investigations at microscopic level using molecular simulation tools, as several processes (hydrate nucleation or growth or cage occupancy) could get hardly accessible though experimentation [12–23] .…”

Section: Introductionmentioning

confidence: 99%

Exploring CO₂@sI Clathrate Hydrates as CO₂ Storage Agents by Computational Density Functional Approaches

et al. 2021

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The formation of specific clathrate hydrates and their transformation at given thermodynamic conditions depends on the interactions between the guest molecule/s and the host water lattice. Understanding their structural stability is essential to control structure‐property relations involved in different technological applications. Thus, the energetic aspects relative to CO2@sI clathrate hydrate are investigated through the computation of the underlying interactions, dominated by hydrogen bonds and van der Waals forces, from first‐principles electronic structure approaches. The stability of the CO2@sI clathrate is evaluated by combining bottom‐up and top‐down approaches. Guest‐free and CO2 guest‐filled aperiodic cages, up to the gradually CO2 occupation of the entire sI periodic unit cells were considered. Saturation, cohesive and binding energies for the systems are determined by employing a variety of density functionals and their performance is assessed. The dispersion corrections on the non‐covalent interactions are found to be important in the stabilization of the CO2@sI energies, with the encapsulation of the CO2 into guest‐free/empty cage/lattice being always an energetically favorable process for most of the functionals studied. The PW86PBE functional with XDM or D3(BJ) dispersion corrections predicts a lattice constant in accord to the experimental values available, and simultaneously provides a reliable description for the guest‐host interactions in the periodic CO2@sI crystal, as well as the energetics of its progressive single cage occupancy process. It has been found that the preferential orientation of the single CO2 in the large sI crystal cages has a stabilizing effect on the hydrate, concluding that the CO2@sI structure is favored either by considering the individual building block cages or the complete sI unit cell crystal. Such benchmark and methodology cross‐check studies benefit new data‐driven model research by providing high‐quality training information, with new insights that indicate the underlying factors governing their structure‐driven stability, and triggering further investigations for controlling the stabilization of these promising long‐term CO2 storage materials.

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Section: Introductionmentioning

confidence: 99%

Exploring CO₂@sI Clathrate Hydrates as CO₂ Storage Agents by Computational Density Functional Approaches

et al. 2021

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“…3,4 On a more general perspective, they are considered as potential energy sources (e.g., CH 4 and H 2 clathrates) or promising materials for gas storage (e.g., CO 2 clathrates) with outstanding importance for gas-control technologies. [5][6][7][8][9][10][11][12][13][14][15][16] Understanding fundamental properties of such gas hydrates is crucial for their future exploitation and applications. Therefore, numerous experimental and theoretical efforts have been devoted to investigating the structure and stability, formation and dissociation mechanisms, and physical properties of a variety of gas hydrates.…”

Section: Introductionmentioning

confidence: 99%

Computational density-functional approaches on finite-size and guest-lattice effects in CO2@sII clathrate hydrate

Cabrera‐Ramírez

Yanes-Rodríguez

Prosmiti

2021

The Journal of Chemical Physics

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We performed first-principles computations to investigate guest-host/host-host effects on the encapsulation of the CO 2 molecule in sII clathrate hydrates from finite-size clusters up to periodic 3D crystal lattice systems. Structural and energetic properties were first computed for the individual and first-neighbors clathrate-like sII cages, where highly accurate ab initio quantum chemical methods are available nowadays, allowing in this way the assessment of the density functional (DFT) theoretical approaches employed. The performance of exchange-correlation functionals together with recently developed dispersion-corrected schemes was evaluated in describing interactions in both short-range and long-range regions of the potential. On this basis, structural relaxations of the CO 2 -filled and empty sII unit cells yield lattice and compressibility parameters comparable to experimental and previous theoretical values available for sII hydrates. According to these data, the CO 2 enclathration in the sII clathrate cages is a stabilizing process, either by considering both guest-host and host-host interactions in the complete unit cell or only the guest-water energies for the individual clathrate-like sII cages. CO 2 @sII clathrates are predicted to be stable whatever the dispersion correction applied and in the case of single cage occupancy are found to be more stable than the CO 2 @sI structures. Our results reveal that DFT approaches could provide a good reasonable description of the underlying interactions, enabling the investigation of formation and transformation processes as a function of temperature and pressure.

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“…Clathrates are cage‐like structures, which can physically trap small molecules, such as CH 4 , CO 2 , H 2 , etc., and thus, can be great potential materials for gas storage . Water‐based clathrates are interesting as they have been proposed as environmentally friendly substances; indeed, methane clathrates occur in the natural environment in very large quantities, and together with the hydrogen clathrates are considered as potential energy sources, whereas carbon dioxide clathrates have been proposed as a method to capture and store this greenhouse gas from the atmosphere and control climate change . As a result, they have received considerable attention from both the scientific and industrial communities.…”

Section: Introductionmentioning

confidence: 99%

A Systematic Protocol for Benchmarking Guest–Host Interactions by First‐Principles Computations: Capturing CO₂ in Clathrate Hydrates

Arismendi‐Arrieta

Valdés

Prosmiti

2018

Chemistry A European J

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Clathrate hydrates of CO have been proposed as potential molecular materials in tackling important environmental problems related to greenhouse gases capture and storage. Despite the increasing interest in such hydrates and their technological applications, a molecular-level understanding of their formation and properties is still far from complete. Modeling interactions is a challenging and computationally demanding task, essential to reliably determine molecular properties. First-principles calculations for the CO guest in all sI, sII, and sH clathrate cages were performed, and the nature of the guest-host interactions, dominated by both hydrogen-bond and van der Waals forces, was systematically investigated. Different families of density functionals, as well as pairwise CO @H O model potentials versus wavefunction-based quantum approaches were studied for CO clathrate-like systems. Benchmark energies for new distance-dependent datasets, consisting of potential energy curves sampling representative configurations of the systems at the repulsive, near-equilibrium, and asymptotic/long-range regions of the full-dimensional surface, were generated, and a general protocol was proposed to assess the accuracy of such conventional and modern approaches at minimum and non-minimum orientations. Our results show that dispersion interactions are important in the guest-host stabilization energies of such clathrate cages, and the encapsulation of the CO into guest-free clathrate cages is always energetically favorable. In addition, the orientation of CO inside each cage was explored, and the ability of current promising approaches to accurately describe non-covalent CO @H O guest-host interactions in sI, sII, and sH clathrates was discussed, providing information for their applicability to future multiscale computer simulations.

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A Review on Carbon Dioxide Hydrate Potential in Technological Applications

Cited by 15 publications

References 36 publications

Exploring CO₂@sI Clathrate Hydrates as CO₂ Storage Agents by Computational Density Functional Approaches

Exploring CO₂@sI Clathrate Hydrates as CO₂ Storage Agents by Computational Density Functional Approaches

Computational density-functional approaches on finite-size and guest-lattice effects in CO2@sII clathrate hydrate

A Systematic Protocol for Benchmarking Guest–Host Interactions by First‐Principles Computations: Capturing CO₂ in Clathrate Hydrates

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A Review on Carbon Dioxide Hydrate Potential in Technological Applications

Cited by 15 publications

References 36 publications

Exploring CO2@sI Clathrate Hydrates as CO2 Storage Agents by Computational Density Functional Approaches

Exploring CO2@sI Clathrate Hydrates as CO2 Storage Agents by Computational Density Functional Approaches

Computational density-functional approaches on finite-size and guest-lattice effects in CO2@sII clathrate hydrate

A Systematic Protocol for Benchmarking Guest–Host Interactions by First‐Principles Computations: Capturing CO2 in Clathrate Hydrates

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Exploring CO₂@sI Clathrate Hydrates as CO₂ Storage Agents by Computational Density Functional Approaches

Exploring CO₂@sI Clathrate Hydrates as CO₂ Storage Agents by Computational Density Functional Approaches

A Systematic Protocol for Benchmarking Guest–Host Interactions by First‐Principles Computations: Capturing CO₂ in Clathrate Hydrates