Quantifying intuition: Bayesian approach to figures of merit in EXAFS analysis of magic size clusters

Haddad, Lucy; Gianolio, Diego; Dunstan, David J.; Liu, Ying; Rankine, Conor; Sapelkin, Andrei

doi:10.1039/d3nr05110b

Nanoscale

2024

DOI: 10.1039/d3nr05110b

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Quantifying intuition: Bayesian approach to figures of merit in EXAFS analysis of magic size clusters

Lucy Haddad,

Diego Gianolio,

David J. Dunstan

et al.

Abstract: Analysis of the extended X-ray absorption fine structure (EXAFS) can yield local structural information in magic size clusters even when other structural methods (such as X-ray diffraction) fail, but typically...

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Selective Carbon Dioxide versus Nitrous Oxide Adsorption in Cerium(IV) Bithiazole and Bipyridyl Metal‐Organic Frameworks

Pugliesi,

Cavallo,

Atzori

et al. 2024

Adv Funct Materials

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The two CeIV MOFs [Ce6O4(OH)4(TzTz)6] (Ce_TzTz) and [Ce6O4(OH)4(TzTz)4(PyPy)2] (Ce_TzTz_PyPy; H2TzTz = [2,2′‐bithiazole]‐5,5′‐dicarboxylic acid, H2PyPy = 2,2′‐bipyridine‐5,5′‐dicarboxylic acid) are prepared starting from a pre‐formed [Ce6] glycinate‐capped cluster. N2 isotherms collected at 77 K revealed BET specific surface areas of 1136 and 238 m2 g−1, respectively. Their CO2 and N2O adsorption capacity is assessed at T = 273 and 298 K and p = 1 bar. Ce_TzTz shows the highest gas uptake (7.9 and 9.7 wt% at 298 K and 11.5 and 12.5 wt% at 273 K for CO2 and N2O, respectively). More interestingly, this homo‐linker MOF possesses a higher capacity, thermodynamic affinity [(Qst)CO2 = 18.2 kJ mol−1 vs (Qst)N2O = 25.4 kJ mol−1] and selectivity (IAST SN2O/CO2 = 1.6 at T = 273 K) toward N2O than the mixed‐linker sample. At variance, Ce_TzTz_PyPy shows a slightly higher capacity, thermodinamic affinity [(Qst)CO2 = 29.5 kJ mol−1 vs (Qst)N2O = 26.4 kJ mol−1] and selectivity (IAST SCO2/N2O = 1.4 at T = 298 K) toward CO2. DFT optimizations carried out on the [N2O@Ce_TzTz] and [CO2@Ce_TzTz_PyPy] systems revealed that the primary adsorption sites are the cerium ions of the [Ce6] metallic node for N2O and the thiazole N‐atoms on the TzTz linker for CO2, respectively.

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Selective Carbon Dioxide versus Nitrous Oxide Adsorption in Cerium(IV) Bithiazole and Bipyridyl Metal‐Organic Frameworks

Pugliesi,

Cavallo,

Atzori

et al. 2024

Adv Funct Materials

View full text Add to dashboard Cite

show abstract

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Quantifying intuition: Bayesian approach to figures of merit in EXAFS analysis of magic size clusters

Abstract: Analysis of the extended X-ray absorption fine structure (EXAFS) can yield local structural information in magic size clusters even when other structural methods (such as X-ray diffraction) fail, but typically...

Cited by 1 publication

References 46 publications

Selective Carbon Dioxide versus Nitrous Oxide Adsorption in Cerium(IV) Bithiazole and Bipyridyl Metal‐Organic Frameworks

Selective Carbon Dioxide versus Nitrous Oxide Adsorption in Cerium(IV) Bithiazole and Bipyridyl Metal‐Organic Frameworks

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