Mechanism of K+, Cs+ ion exchange in nickel ferrocyanide: A density functional theory study

Publication date: 1 September 2017 Source:Computational and Theoretical Chemistry, Volume 1115 Author(s): Hiroto Tachikawa, Kazuko Haga, Kazuo Yamada Since the accident at the Fukushima nuclear power plant, the removal of radioactive cesium ions (137Cs+) from wastewater has become an important topic. Nickel ferrocyanide (Ni-FeCN) is known to adsorb 137Cs+ preferentially from radioactive waste solutions. However, the mechanism underlying the selectivity of Ni-FeCN is not clearly understood. In the present study, the ion selectivity of Ni-FeCN was investigated by means of density functional theory (DFT) calculations to determine why Ni-FeCN selectively adsorbs Cs+. Models of the interactions of Cs+ and K+ with Ni-FeCN were examined via DFT calculations, which revealed that the hydration energy of Cs+ plays an important role in its selective adsorption by Ni-FeCN. The electronic states of Cs+/K+ in Ni-FeCN are discussed based on the theoretical results. Graphical abstract

Source: Computational and Theoretical Chemistry - June 27, 2017 Category: Chemistry Source Type: research