2021
DOI: 10.1002/cphc.202001035
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Exploring CO2@sI Clathrate Hydrates as CO2 Storage Agents by Computational Density Functional Approaches

Abstract: 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 Waal… Show more

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Cited by 15 publications
(34 citation statements)
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References 102 publications
(143 reference statements)
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“…Looking for a computational affordable method to calculate energies in larger systems up to crystalline hydrate frameworks, we have also assessed the performance of different DFT functionals. Specifically, we have consider those functionals which showed a better behavior in previous studies of clathratelike systems, 35,43,45,58,61,72 namely the PW86PBE, 73,74 revPBE, 75 B3LYP 76 and PBE0 77 functionals, together with dispersion corrections, such as the original zero-damping function, D3(0), 78 as well as the most popular Becke-Johnson damping function, D3(BJ), 79 the most recent developed, D4, 80,81 and the exchange-hole dipole moment (XDM) model. 82 All the DFT calculations were performed using Gaussian 83 and Orca 65 (in the case of the revPBE and B3LYP functionals) packages with the additional dispersion corrections computed by the DFT-D3, 84 DFT-D4 85 and POSTG 86,87 programs.…”
Section: Electronic Structure Calculations: Energies and Structuresmentioning
confidence: 99%
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“…Looking for a computational affordable method to calculate energies in larger systems up to crystalline hydrate frameworks, we have also assessed the performance of different DFT functionals. Specifically, we have consider those functionals which showed a better behavior in previous studies of clathratelike systems, 35,43,45,58,61,72 namely the PW86PBE, 73,74 revPBE, 75 B3LYP 76 and PBE0 77 functionals, together with dispersion corrections, such as the original zero-damping function, D3(0), 78 as well as the most popular Becke-Johnson damping function, D3(BJ), 79 the most recent developed, D4, 80,81 and the exchange-hole dipole moment (XDM) model. 82 All the DFT calculations were performed using Gaussian 83 and Orca 65 (in the case of the revPBE and B3LYP functionals) packages with the additional dispersion corrections computed by the DFT-D3, 84 DFT-D4 85 and POSTG 86,87 programs.…”
Section: Electronic Structure Calculations: Energies and Structuresmentioning
confidence: 99%
“…Regarding the description of the underlying guest-host molecular interactions, several computational approaches are nowadays available, ranging from the most accurate wavefunction(WF)-based methods to the computationally more viable density-functional theory (DFT) ones. 38,[54][55][56][57][58][59][60][61] Following our previous efforts in the field, in this study we report well-converged reference data from wavefunction-based electronic structure methods, that serve to systematically evaluate the performance of conventional and modern density functional approaches. In general, the dispersioncorrected density functional methods prevail the conventional functionals, 62 however for certain type of vdW systems, like gas clathrate hydrates, may not be the case and their assessment is still necessary.…”
mentioning
confidence: 99%
“…The counterpoise (CP) corrections, 85 ECP, were applied to energies to reduce the basis set superposition error (BSSE) effects in the present calculations. On the basis of previous studies, [60][61][62][63][67][68][69] we choose to employ the revPBE, PW86PBE, and B3LYP functionals in the DFT calculations using the standard implementation in the LIBXC library. 86 The additional dispersion corrections are included using the exchange dipole moment (XDM), D3, and D4 many-body schemes, [87][88][89][90][91] as implemented in the POSTG code 92 and DFTD3/DFTD4 programs, 93,94 respectively.…”
Section: Articlementioning
confidence: 99%
“…Although both XDM and D4 dispersion schemes exhibit similar behavior on the energetics of the CO 2 @sII clathrates, which are predicted to be more stable than the CO 2 @sI ones, compared to their release energy of −46.09 kcal/mol reported in previous PW86PBE-XDM calculations. 60,69 Thus, in Fig. 7 (see the right panel) and Table S4 (see the supplementary material), we present the results obtained on structural properties of the CO…”
Section: The Journal Of Chemical Physicsmentioning
confidence: 99%
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