Density functional theory study with and without COSMO of H SO reactions in an aqueous environment for metal extraction.

In a recent study investigating the suitability of solvent extraction (SX) for the separation of Ta and Nb, it was shown that speciation data would be required to help explain the data obtained. As traditional speciation techniques cannot be readily applied for Ta and Nb, it was decided to determine the suitability of molecular modeling for this purpose. During the SX experiments the aqueous phase consisted of sulfuric acid (H SO ), water, and metal species.

Charge transport, interfacial interactions and synergistic mechanisms in BiNbO/MWO (M = Zn and Cd) heterostructures for hydrogen production: insights from a DFT+U study.

In the 21st century, the growing demand of global energy is one of the key challenges. The photocatalytic generation of hydrogen has attracted extensive attention to discuss the increasing global demand for sustainable and clean energy. However, hydrogen evolution reactions normally use the economically expensive rare noble metals and the processes remain a challenge.