Abell, John (i)

Spink, Ian

doi:10.1093/gmo/9781561592630.article.00037

Cited by 1 publication

(1 citation statement)

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“…Moreover, because the liquid phase water is involved in eqs –, the experimentally measured enthalpy of water vaporization, which is 43.9 kJ mol –1 at 25 °C, is the energy used to convert from gas- to liquid-phase water. Calculations are performed with five different computational methods in order to investigate the effect of using different functionals and dispersion correction schemes on the resulting reaction energies: PBESOL functional, PBE functional with Grimme D3 dispersion correction, PBE with many-body dispersion (MBD*) correction scheme, PBE with Tkatchenko–Scheffler (TS) dispersion correction scheme, and PBESOL with TS dispersion correction scheme. − The plane-wave cutoff is set to 700 eV, and the first electronic Brillion zone is sampled with a 2π × 0.07 Å –1 k -point grid spacing. The ultrasoft pseudopotentials from the default CASTEP internal library are used.…”

Section: Experimental Methodsmentioning

confidence: 99%

Experimental and Theoretical Evaluation of the Thermodynamics of the Carbonation Reaction of ZIF-8 and Its Close-Packed Polymorph with Carbon Dioxide

Leonel,

Lennox,

et al. 2023

J. Phys. Chem. C

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We report the first experimental and theoretical evaluation of the thermodynamic driving force for the reaction of metal–organic framework (MOF) materials with carbon dioxide, leading to a metal–organic carbonate phase. Carbonation upon exposure of MOFs to CO2 is a significant concern for the design and deployment of such materials in carbon storage technologies, and this work shows that the formation of a carbonate material from the popular SOD-topology framework material ZIF-8, as well as its dense-packed dia-topology polymorph, is significantly exothermic. With knowledge of the crystal structure of the starting and final phases in the carbonation reaction, we have also identified periodic density functional theory approaches that most closely reproduce the measured reaction enthalpies. This development now permits the use of advanced theoretical calculations to calculate the driving forces behind the carbonation of zeolitic imidazolate frameworks with reasonable accuracy.

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