Simulated adsorption isotherms for water in UiO-66 illustrate that defects in the form of missing linkers make this MOF more hydrophilic. Heats of adsorption and density plots further confirm the effect of defects on adsorption of water in UiO-66 at low loadings. In addition, water and CO2 isotherms indicate that not only the amount of defects but their locations within the material affect the ...

In this study a composite of activated carbon and carbon nanofiber (AC/CNF) was prepared to improve the performance of activated carbon (AC) for adsorption of volatile organic compounds (VOCs) and its utilization for respirator cartridges. Activated carbon was impregnated with a nickel nitrate catalyst precursor and carbon nanofibers (CNF) were deposited directly on the AC surface using catalyt...

One of the most pressing environmental concerns of our age is the escalating level of atmospheric CO2, which is largely correlated to the combustion of fossil fuels. For the foreseeable future, however, it seems that the ever-growing energy demand will most likely necessitate the consumption of these indispensable sources of energy. Carbon capture and sequestration (CCS), a process to separate ...

Oxide-supported amine materials are widely known to be effective CO2 sorbents under simulated flue-gas and direct-air-capture conditions. Most work has focused on amine species loaded onto porous silica supports, though potential stability advantages may be offered through the use of porous alumina supports. Unlike silica materials, which are comparably inert, porous alumina materials can be tu...

We investigate the potential of a class of recently discovered metal-organic-framework materials for their use in temperature swing adsorption (TSA) processes for CO2 capture; the particularity of the considered materials is their reversible and temperature dependent step-shaped CO2 adsorption isotherm. Specifically, we present a comprehensive modeling study, where the performance of five diffe...

The use of zeolites for the adsorption of harmful gases has widened [1, 2]. In [2] we have studied the ionic states, motional behavior and binding degrees of SO2 and CO2 reacted with type 5A (CaA) zeolite, and we have concluded that SO2 is adsorbed on the surfaces while CO2 is absorbed in the deep pores of this zeolite. In the present work the binding states of CO2 on the same zeolite was inves...

A new nanoporous porphyrin-based benzimidazole linked polymer, PBILP, was synthesized. The use of porphyrin monomers as molecular building units led to the formation of a rigid amorphous network that has a moderate surface area (SBET 1⁄4 557 m g ). The CO2 adsorption ability of PBILP is 12.1 wt% (2.76 mmol g ) and it has a CO2/CH4 selectivity of 7.2 at 273 K/1 bar and a CO2/N2 selectivity of 72...

We present the in silico design of a MOF-74 analogue, hereon known as M2(DHFUMA) [M = Mg, Fe, Co, Ni, Zn], with enhanced small-molecule adsorption properties over the original M2(DOBDC) series. Constructed from 2,3-dihydroxyfumarate (DHFUMA), an aliphatic ligand which is smaller than the aromatic 2,5-dioxidobenzene-1,4-dicarboxylate (DOBDC), the M2(DHFUMA) framework has a reduced channel diamet...

We have conducted large-scale screening of zeolite materials for CO2/CH4 and CO2/N2 membrane separation applications using the free energy landscape of the guest molecules inside these porous materials. We show how advanced molecular simulations can be integrated with the design of a simple separation process to arrive at a metric to rank performance of over 87,000 different zeolite structures,...

The performance of an Imidazoline based commercial corrosion inhibitor on CO2 corrosion of mild steel was investigated in a Cl- containing solution employing linear polarization resistance (LPR), potentiodynamic polarization and monitoring corrosion potential techniques. Experimental results showed that an increase of the commercial inhibitor concentration up to 500 ppm increases the RP value a...