Syntheses, Structure and Properties of Barium(II) Complex with 2,3-Pyrazinedicarboxylic Acid

Wu, Gang; Yin, Fan; Li, Hui; Li, Guo

doi:10.1007/s10870-012-0299-4

Cited by 4 publications

(2 citation statements)

References 38 publications

(38 reference statements)

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“…We also observe that the formation energies of the alkaline-earth metals subseries are much higher than those of the Zn and Cd subseries, indicative of very high stability of alkaline-earth MOFs. This has been demonstrated by the fact that a series of alkaline-earth MOFs (e.g., Be, , Mg, − Ca, − Sr, , Ba, − etc.) with interesting properties were experimentally synthesized recently.…”

Section: Resultsmentioning

confidence: 99%

Band Gap Engineering of Paradigm MOF-5

Fang

et al. 2014

Crystal Growth & Design

100

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Recently, metal−organic frameworks (MOFs) have demonstrated great potential in photocatalysis and luminosity applications. However, most MOFs are dielectrics with substantial band gaps which limits applications of MOFs in the visiblelight region. In this paper, we systematically tune the band gap of paradigm MOF-5 by substituting new atoms for the corner elements (X 4 Y), in computer simulations using density functional theory. The new proposed materials are labeled X 4 Y−MOF-5 (X = Zn, Cd, Be, Mg, Ca, Sr, Ba; Y = O, S, Se, Te). These new materials have band gaps ranging from 1.7 to 3.6 eV. The underlying mechanism of tunability of band gap can be ascribed to the electronic states of chalcogen atoms (O, S, Se, Te) in the X 4 Y nodes and carbon atoms in the BDC linkers. The substantial tunability of band gap leads to a large absorption range covering the visible spectrum. These proposed new materials may be useful for future applications in visible-light promoted photocatalysis or luminosity. The tunability of other properties such as bulk modulus, chemical bonding, and optical properties were also investigated. These novel materials may also be useful for devices in nanoelectronics or optoelectronics.

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Section: Resultsmentioning

confidence: 99%

Band Gap Engineering of Paradigm MOF-5

Fang

et al. 2014

Crystal Growth & Design

100

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“…33 Synthesis and structural comparisons of five new fluorinated metal organic frameworks (F-MOFs) have also been reported. 34 Additionally, a series of alkaline-earth MOFs (e.g., Be, 35,36 Mg, [37][38][39][40][41] Ca, [42][43][44] Sr, 44,45 Ba, [46][47][48][49][50][51][52] etc.) with interesting properties were experimentally synthesized recently.…”

Section: Introductionmentioning

confidence: 99%

Halogenated MOF-5 variants show new configuration, tunable band gaps and enhanced optical response in the visible and near infrared

Yang

Fang

et al. 2016

Phys. Chem. Chem. Phys.

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Inspired by recent experimental fabrication of mono-halogenated versions of Metal-Organic Framework MOF-5 (i.e., X-MOF-5, X = F to I) and some experimentally known fully halogenated MOF compounds, we systematically studied frameworks incorporating full halogenation of the BDC linkers of the prototypical Iso-Reticular Metal-Organic Framework (IRMOF) series, exemplified by MOF-5. Using quantum chemistry calculations, we find that halogenation leads to a 90° rotation of the aryl group, which is mainly ascribed to overcrowding between halogen atoms and the carboxyl and benzene ring and strong repulsion among in-plane atoms/groups. The 90° configuration decreases the repulsion, and maximizes the stabilization energy, and is therefore more stable than 0° configuration. We find that the band gap can be tuned from 4.1 to 1.5 eV as we go from F, Cl, Br, to I. This extends the optical response of these experimentally accessible materials through the visible and infrared region. We have also considered a broader range of new materials that substitute various metals for Zn. Totally, 70 materials were systematically examined computationally including (MO)(BDC-Z) (M = Zn, Cd, Be, Mg, Ca, Sr, Ba; Z = H, F, Cl, Br, I). For the full range of materials, we calculate band gaps of 4.2 to 1.0 eV, corresponding to a threshold of absorption of 290-1240 nm. Four selected materials were tested for stability using short 5 ps molecular dynamics simulations up to 600 K. The new materials with the smallest band gaps could potentially be used in near-infrared (NIR) light-emitting devices. Other properties, e.g., bulk moduli, formation energy, chemical bonding, and optical properties, were also investigated. The present results may provide new materials for use as novel photocatalysts, photoactive materials for photovoltaic cells, or functional devices in nanoelectronics and optoelectronics.

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