Dispersive force corrected density functional theory is used to map the oxygen reduction reaction (ORR) kinetics of six kinds of graphyne (Gy) and graphdiyne (Gdy) systems (namely αGy, βGy, γGy, δGy, 6,6,12Gy, RGy and Gdy) with substitutional boron (B) atom doping. To this end, the most favorable sites for B doping of each structures are determined by comparing their formation energies and then...

In situ growth of cyclodextrin-based metal-organic frameworks (CD-MOFs) is investigated for the effective fabrication MOF composites through vapor diffusion method combined with O2 plasma treatment. The rate γ-CD-MOFs on poly(ethylene terephthalate) fibers (CD-MOFs–PET) determined 136 h, and CD-MOFs-PET 24 h time shows highest surface area without crystal deformation. specific 142.88 m2 g−1, wh...

Cu-based catalysts are promising for CO oxidation applications with catalyst deactivation being a major barrier. We start CuO/Al2O3 and find that while the conversion decreases, CO2 accumulates average Cu chemical state stays same. It suggests self-poisoning, i.e., desorption is rate-determining step. Subsequently, experiments performed to prove this hypothesis by showing (1) adsorption inhibit...

The effect of concentrated NaCl (200 g L−1) on CWO oxalic acid and acetic over MnCeOx was investigated at 110 °C 0.5 MPa O2 to explore the potential using for shale gas wastewater treatment. presence hindered conversion, which from ATR-IR spectroscopy attributed salting out increasing surface coverage with formation strongly adsorbed intermediates, slowing mineralisation. In addition, weak adso...

Title of Dissertation: EVALUATING SURFACE MECHANISMS FOR CATALYTIC COMBUSTION OF H2 AND CH4 ON Pd CATALYSTS Seyed-Abdolreza Seyed-Reihani, Doctor of Philosophy, 2005 Dissertation directed by: Associate Professor Gregory Jackson Department of Mechanical Engineering Applications of fuel-lean catalytic combustion for power generation and exhaust heat recovery have raised the desire for reactor opt...

Defect engineering can give birth to novel properties for adsorption and photocatalysis in the control of antibiotics heavy metal combined pollution with photocatalytic composites. However, role defects process mechanism are complicated indefinable. Herein, TiO2/CN/3DG was fabricated were introduced into tripartite structure separate O2 plasma treatment single component. We find that defect imp...

Adsorption of O(2) molecule on Al surface has been a long standing puzzle for the first principles calculation. We have studied the adsorption of O(2) molecule on the Al(111) surface using hybrid functionals. In contrast to the previous local-density approximation/gradient-corrected approximation, the present calculations with hybrid functionals successfully predict that O(2) molecule can be ab...

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Propylene oxide (PO) is a valuable intermediate used in the production of a large variety of valuable consumer products, such as polyurethane foams, polymers, propylene glycol, cosmetics, food emulsifiers and as fumigants and insecticides. 2] Over 8 million tons of PO are produced annually from propylene. The technology, economics, and environmental impacts of current as well as alternate propy...

Air separation is one of the most challenging separations because very similar molecular dimensions gas molecules. We used a high-throughput computational screening approach to identify upper performance limits metal organic framework (MOF) membranes and MOF/polymer mixed matrix (MMMs) for O2/N2 separation. Gas permeabilities selectivities were calculated 5629 MOF 78,806 different types MMMs, w...