ChemInform Abstract: CO Interaction with Alkali Metal Cations in Zeolites: A Density Functional Model Cluster Study.

ChemInform ◽  
2010 ◽  
Vol 29 (7) ◽  
pp. no-no
Author(s):  
A. M. FERRARI ◽  
K. M. NEYMAN ◽  
N. ROESCH
Keyword(s):  
Alkali Metal ◽  
Density Functional ◽  
Functional Model ◽  
Metal Cations ◽  
Alkali Metal Cations ◽  
Model Cluster

CO Interaction with Alkali Metal Cations in Zeolites:  A Density Functional Model Cluster Study

1997 ◽  
Vol 101 (45) ◽  
pp. 9292-9298 ◽  
Author(s):  
Anna Maria Ferrari ◽  
Konstantin M. Neyman ◽  
Notker Rösch
Keyword(s):  
Alkali Metal ◽  
Density Functional ◽  
Functional Model ◽  
Metal Cations ◽  
Alkali Metal Cations ◽  
Model Cluster

scholarly journals Effects of alkali metal cations on oxygen reduction on N-containing carbons viewed as the interplay between capacitive and electrocatalytic properties: Experiment and theory

2019 ◽  
Vol 84 (8) ◽  
pp. 901-914 ◽  
Author(s):  
Igor Pasti ◽  
Ana Dobrota ◽  
Nemanja Gavrilov ◽  
Gordana Ciric-Marjanovic ◽  
Slavko Mentus
Keyword(s):  
Alkali Metal ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Metal Cations ◽  
Operating Conditions ◽  
Rotating Disk Electrode ◽  
Carbon Surface ◽  
Alkali Metal Cations ◽  
Potential Sweep ◽  
Activity Measurements

The development of new electrocatalysts for the oxygen reduction reaction (ORR) is crucial for the sustainable energy economy. Both fundamental understanding of surface processes under operating conditions and suitable ORR activity measurements are necessary to select the best electrocatalyst candidate. In the present study, to contribute to this matter, we show that both the nature of alkali metal cations (Li+, Na+ and K+), composing supporting aqueous hydroxide solution, as well as the potential sweep rate in rotating disk electrode voltammetry measurements, influence the results of measurements of ORR activities of N-containing nanocarbons. Based on density functional theory calculations, we concluded that the specific interactions of hydrated cations with oxygen functional groups are responsible for such behaviour, leading to a close interplay between the electrode double layer charging and the parallel Faradaic process on carbon surface. From a practical point of view, the presented results indicate that it is necessary to standardize carefully the ORR measurements on different carbon materials.

scholarly journals Key activity descriptors of nickel-iron oxygen evolution electrocatalysts in the presence of alkali metal cations

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Mikaela Görlin ◽  
Joakim Halldin Stenlid ◽  
Sergey Koroidov ◽  
Hsin-Yi Wang ◽  
Mia Börner ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Oxygen Evolution ◽  
Density Functional ◽  
Ph Effect ◽  
Metal Cations ◽  
Lewis Acidity ◽  
Alkali Metal Cations ◽  
Reactivity Descriptors ◽  
Nickel Iron ◽  
Redox Peak

AbstractEfficient oxygen evolution reaction (OER) electrocatalysts are pivotal for sustainable fuel production, where the Ni-Fe oxyhydroxide (OOH) is among the most active catalysts for alkaline OER. Electrolyte alkali metal cations have been shown to modify the activity and reaction intermediates, however, the exact mechanism is at question due to unexplained deviations from the cation size trend. Our X-ray absorption spectroelectrochemical results show that bigger cations shift the Ni2+/(3+δ)+ redox peak and OER activity to lower potentials (however, with typical discrepancies), following the order CsOH > NaOH ≈ KOH > RbOH > LiOH. Here, we find that the OER activity follows the variations in electrolyte pH rather than a specific cation, which accounts for differences both in basicity of the alkali hydroxides and other contributing anomalies. Our density functional theory-derived reactivity descriptors confirm that cations impose negligible effect on the Lewis acidity of Ni, Fe, and O lattice sites, thus strengthening the conclusions of an indirect pH effect.

Theoretical study on supramolecular chemistry of alkali-metal cations with crown ether derivatized thiophenes

2014 ◽  
Vol 13 (04) ◽  
pp. 1450029 ◽  
Author(s):  
Qin Wang ◽  
Mi Li ◽  
Xue-Ye Wang ◽  
Ling Li
Keyword(s):  
Density Functional Theory ◽  
Crown Ether ◽  
Alkali Metal ◽  
Density Functional ◽  
Driving Forces ◽  
Lone Pair ◽  
Metal Cations ◽  
Theoretical Research ◽  
Alkali Metal Cations ◽  
Functional Theory

This paper describes systemically a theoretical research on the interaction of alkali-metal cations ( Li +, Na +, K + and Rb +) with five different crown ether derivatized thiophenes using density functional theory (DFT). The fully optimized geometries have been performed with real frequencies which indicate the minima states. The optimized structures and electronic properties, such as HOMO and LUMO energies, bandgaps of the free ligands L (L1-L5), the complexes L/M+ ( Li +, Na +, K + and Rb +) have been performed at B3LYP/6-31+G(d,p) and Lanl2DZ level. Natural bond orbital (NBO) and frequency analysis are discussed on the basis of the optimized geometric structures. The main driving forces of the coordination in host–guest molecules are investigated, the electron-donating O offers lone pair electrons to the contacting LP* (1-center valence antibond lone pair) of alkali-metal cations. In addition, the transition energies are calculated by the time-dependent density functional theory (TD-DFT).

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