High-pressure modified mesoporous Zr-BTB nanosheets with enhanced photocatalyst activity

Nickel–Iron-Modified 2D Metal–Organic Framework as a Tunable Precatalyst for Electrochemical Water Oxidation

“…As shown in Figure 4A, during the application of a constant potential of 1.5 V vs RHE, one can observe the disappearance of the 408 and 640 cm −1 peaks assigned to the initial 10Fe:90Ni@Zr-BTB MOF precatalyst. 48 Instead, new peaks arise at 546 and 727 cm −1 assigned to NiFeOOH and Fe 2 O 3 , respectively, and remain stable throughout the measurement. 36,53 As such, the in situ Raman experiment confirms the electrochemical conversion (activation) process of the parent MOF into the electrocatalytically active Ni 1−x Fe x OOH.…”

“…In addition, Raman spectra of Ni@Zr-BTB, 2.5Fe:97.5Ni@Zr-BTB, 5Fe:95Ni@Zr-BTB, 10Fe:90Ni@Zr-BTB, 15Fe:85Ni@Zr-BTB, and 20Fe:80Ni@Zr-BTB powders were collected, showing peaks corresponding to a Zr-BTB structure (Figure S2A). 48 Diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) characterization showed the terminal −OH stretching Zr-BTB's Zr 6 -oxo clusters at 3608 cm −1 . The Ni− Fe-metalated MOFs showed a shift of the terminal −OH stretching to lower frequencies (3581 cm −1 ), thus signaling a change in the local symmetry around the Zr 6 -oxo node, due to metal binding at the Zr 6 -oxo clusters by a reaction with the terminal −OH groups (Figure S2B).…”

Two-Dimensional Metal–Organic Frameworks/Epoxy Composite Coatings with Superior O2/H2O Resistance for Anticorrosion Applications

“…(a) Overhead view of the ZrBTB surface highlighting potential adsorption sites (marked with cross signs) identified using the Delaunay triangulation method, as integrated in the adsorption module of Pymatgen . (b) DFT-calculated adsorption energies ( E ad ) for ZrBTB and BA-ZrBTB surfaces with optimally oriented O 2 and H 2 O molecules, respectively.…”

“…Given that O 2 and H 2 O are the primary reactants in corrosion processes, we proposed that the adsorption behaviors of these molecules on ZrBTB and BA- ZrBTB surfaces might significantly differ, contributing to their varying anticorrosion capabilities. Accordingly, we modeled the 2D surface structures of ZrBTB and BA-ZrBTB and utilized the Delaunay triangulation algorithm, 42 available in the Pymatgen package, 43 to identify potential adsorption sites, as depicted in Figure 9a. Considering the complex and varied potential orientations of the O 2 and H 2 O molecules on these surfaces, alongside the substantial atomic count in the models (exceeding 150 atoms), the computational demands for exhaustive orientation calculations could be prohibitively high.…”

“…This approach not only captures the influence of BA but also mitigates computational expenses. To identify potential adsorption sites for O 2 and H 2 O molecules on the surfaces of both MOFs, we initially employed the Delaunay triangulation algorithm, 42 implemented in the adsorption module of Pymatgen, 43 an opensource Python package. Given that the slab model includes over 150 atoms, exploring the numerous possible orientations of the O 2 and H 2 O molecules on the surface could be computationally demanding and costly.…”