scholarly journals Divalent Ion Selectivity in Capacitive Deionization with Vanadium Hexacyanoferrate: Experiments and Quantum‐Chemical Computations

2021 ◽  
pp. 2105203
Author(s):  
Kaustub Singh ◽  
Guanna Li ◽  
Juhan Lee ◽  
Han Zuilhof ◽  
Beata L. Mehdi ◽  
...  
2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Eric N. Guyes ◽  
Amit N. Shocron ◽  
Yinke Chen ◽  
Charles E. Diesendruck ◽  
Matthew E. Suss

AbstractEmerging water purification applications often require tunable and ion-selective technologies. For example, when treating water for direct use in irrigation, often monovalent Na+ must be removed preferentially over divalent minerals, such as Ca2+, to reduce both ionic conductivity and sodium adsorption ratio (SAR). Conventional membrane-based water treatment technologies are either largely non-selective or not dynamically tunable. Capacitive deionization (CDI) is an emerging membraneless technology that employs inexpensive and widely available activated carbon electrodes as the active element. We here show that a CDI cell leveraging sulfonated cathodes can deliver long-lasting, tunable monovalent ion selectivity. For feedwaters containing Na+ and Ca2+, our cell achieves a Na+/Ca2+ separation factor of up to 1.6. To demonstrate the cell longevity, we show that monovalent selectivity is retained over 1000 charge–discharge cycles, the highest cycle life achieved for a membraneless CDI cell with porous carbon electrodes to our knowledge, while requiring an energy consumption of ~0.38 kWh/m3 of treated water. Furthermore, we show substantial and simultaneous reductions of ionic conductivity and SAR, such as from 1.75 to 0.69 mS/cm and 19.8 to 13.3, respectively, demonstrating the potential of such a system towards single-step water treatment of brackish and wastewaters for direct use in irrigation.


2020 ◽  
Author(s):  
Konstantinos Kalamatianos

Accurate calculations of standard molar enthalpies of formation (ΔΗf°)m(g) and carbon-halogen bond dissociation enthalpies, BDE, of a variety of halomethanes with relevance on several atmospheric chemical processes and particularly to ozone destruction, were performed in the gas phase at 298.15 K. The (ΔΗf°)m(g) of the radicals formed through bond dissociations have also been computed. Ab initio computational methods and isodesmic reaction schemes were used. It is found that for the large majority of these species, the gold standard method of quantum chemistry (CCSD(T)) and even MP2 are capable to predict enthalpy values nearing chemical accuracy provided that isodesmic reaction schemes are used. New estimates for standard molar enthalpies of formation and BDE are suggested including for species that to our knowledge there are no experimental (ΔΗf°)m(g) (CHCl2Br, CHBr2Cl, CHBrCl, CHICl, CHIBr) or BDE values (CHCl2Br, CHBr2Cl, CHBrCl, CHICl, CHIBr) available in the literature. The method and calculational procedures presented may profitably be used to obtain accurate (ΔΗf°)m(g) and BDE values for these species.


2016 ◽  
Vol 18 (4) ◽  
pp. 2548-2563 ◽  
Author(s):  
Stefanie A. Mewes ◽  
Jan-Michael Mewes ◽  
Andreas Dreuw ◽  
Felix Plasser

Exciton analyses of high-level quantum-chemical computations for poly(paraphenylene vinylene) reveal the nature of the excitonic bands in PPV oligomers.


Desalination ◽  
2020 ◽  
Vol 481 ◽  
pp. 114346 ◽  
Author(s):  
Kaustub Singh ◽  
Zexin Qian ◽  
P.M. Biesheuvel ◽  
Han Zuilhof ◽  
Slawomir Porada ◽  
...  

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