Adsorption and Diffusion of Light Hydrocarbons in UiO-66(Zr): A Combination of Experimental and Modeling Tools

Abstract

SSCI-VIDE+ATARI+JGA:HJOInternational audienc

Size effect of the active sites in UiO-66-supported nickel catalysts synthesized via atomic layer deposition for ethylene hydrogenation

“…50), together with measured TOFs (this study) imply that for 800 nm diameter crystallites, ethylene can fully sample the MOF crystallite interior (and associated catalyst active-sites). In other words, intracrystalline mass-transport resistance effects can reasonably be neglected and the full complement of installed catalyst active-sites can be viewed as reactant-accessible.…”

“…13 By varying the molar space time of ethylene (W/F) (Figure S6), the per-nickel-atom turnover frequencies (TOFs) 100 °C were determined to be 0.04±0.01, 0.05±0.02 and 0.15±0.04 s −1 for 1-, 2-, and 3-cycles samples, respectively (with all nickel atoms being counted, See Figure 3). 50 …”

Observing the Effects of Shaping on Gas Adsorption in Metal‐Organic Frameworks

“…The adsorption energies obtained with UiO‐66(Zr) all seem relatively horizontal after a small decrease at low loading (Figure c). A comparison with the literature suggests that the adsorption energies observed with CO 2 and alkanes are similar to those obtained previously , . The enthalpy profiles are similar for the probes both with and without any permanent (dipole, quadrupole, …) moment, and this suggests that the surface is chemically quite “homogeneous”.…”

CO2 Capture Using the SIFSIX-2-Cu-i Metal–Organic Framework: A Computational Approach

“…Particular emphasis was placed on the mechanisms underlying the diffusion of molecules in confined pores of the hybrid material using Molecular Dynamics, a strategy that we have intensively applied over the last decades to explore the diffusion of a series of gases in various MOFs. [43][44][45][46][47][48][49][50][51][52][53][54][55][56][57][58][59]…”