Fundamental insight into how low pressure adsorption properties are affected by chemical
functionalization is critical to the development of next-generation porous materials for …

The rational design of porous materials for CO2 capture under realistic process conditions is
highly desirable. However, trade‐offs exist among a nanopore's capacity, selectivity …

Using grand canonical Monte Carlo (GCMC) simulations with our recently developed first-
principles-based force fields, we report the effects of porosity and interpenetration on the …

Two new zinc MOFs with similar “pillar-layered” framework structures based on 1, 1′-
biphenyl-2, 2′, 6, 6′-tetracarboxylic acid (H4bpta) and two different bipyridine pillar …

Selective CO 2 capture from industry is crucial for reducing emissions from fossil fuel
combustion. Flexible metal-organic frameworks (MOFs) have shown promise for CO 2 …

Long-term carbon accumulation is a leading cause of global climate change. Carbon
dioxide (CO2) capture and storage (CCS) using porous materials is a versatile pathway …

Metal–organic frameworks (MOFs) have been targeted as solid state sorbents for
postcombustion carbon dioxide capture due, in part, to the enormous tunability of their …

We report a molecular simulation study for CO2 storage in metal− organic frameworks
(MOFs). As compared to the aluminum-free and cation-exchanged ZSM-5 zeolites and …

To enhance the carbon dioxide (CO2) uptake of metal-organic frameworks (MOFs), amine
functionalization of their pore surfaces has been studied extensively. In general, amine …

We use electronic structure calculations to examine the impact of trace flue gas
contaminants (nitrogen oxides, sulfur oxides, and their hydrates) on two promising …