Enhancement of CO₂ binding and mechanical properties upon diamine functionalization of M₂(dobpdc) metal–organic frameworks

Abstract

We predict that the orientationally-averaged Young's modulus of mmen–Zn2(dobpdc) increases by 112% compared to Zn2(dobpdc), a remarkable increase.

Runaway Carbon Dioxide Conversion Leads to Enhanced Uptake in a Nanohybrid Form of Porous Magnesium Borohydride

“…For example, porous carbons, zeolite, and metal–organic frameworks (MOFs) have been modified with various N‐functionalities to enhance their reactivity toward CO 2 . Tunable porous solids are capable of achieving both high capacities and high selectivities for binding CO 2 , rendering them potential candidates for postcombustion CO 2 capture at low pressures (<0.15 bar) and mild temperatures (25–70 °C) . Aside from postcombustion CO 2 capture, there is also great interest in materials that can reduce CO 2 concentrations for life support in confined spaces such as in spacecrafts, submarines, or scuba suits .…”

Correction: CO2 induced phase transitions in diamine-appended metal–organic frameworks

“…A detailed comparison with the results reported by Lee et al 1 revealed that the DFT optimization of the coordinates provided with the manuscript do not lead to the values reported in the manuscript, and they warrant correction. Corrected coordinates and updated tables (Tables 1-7) and gures ( Fig.…”

“…The M06-L calculations reported in the original manuscript are not revisited since they were performed to assess the role of dispersion. Since the publication of our work in 2015, a far more detailed study of this effect has been published by one of the authors rendering these M06-L calculations unnecessary and we refer readers interested in the role of dispersion on the carbamate formation to this more recent study by Lee et al 1 In addition to correcting our DFT calculations, we examine the effects of the revised DFT values on the lattice model in this work. We recompute the lattice model with the M06-L and PBE values from the original manuscript as well as the corrected PBE values reported below (Fig.…”

“…1 Plot of the original chain model DE + ZPE in kJ mol À1 in comparison with the corrected numbers for the same model. Also included is our previously unpublished "alternative chain model" and data from Lee et al 1 who employed the vdW-DF2 functional. Note that Lee et al use 6 mmen-amines (1,1-dimethylenamine) per unit cell and the intermolecular interactions of amines across the ab-plane are treated more accurately due to a more extensive study with emphasis on understanding the role of these interactions.…”

“…Note that Lee et al use 6 mmen-amines (1,1-dimethylenamine) per unit cell and the intermolecular interactions of amines across the ab-plane are treated more accurately due to a more extensive study with emphasis on understanding the role of these interactions. 1 Additionally, Ni was not computed since it was shown to engage in single site adsorption and not chain formation shortly after the publication of the original work.…”