AUTHOR=Kumar Nandan , Kumar Y. Bhargav , Sarma Himakshi , Sastry G. Narahari 

TITLE=Fate of Sc-Ion Interaction With Water: A Computational Study to Address Splitting Water Versus Solvating Sc Ion

JOURNAL=Frontiers in Chemistry

VOLUME=Volume 9 - 2021

YEAR=2021

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2021.738852

DOI=10.3389/fchem.2021.738852

ISSN=2296-2646

ABSTRACT=An exhaustive study of Sc ion interaction with water molecules in all its possible oxidation and spin states has been carried out to delineate the relative propensity of Sc ions towards solvation and water splitting. Potential energy surface analysis of the Sc ion reaction with water molecules, topological analysis of bonds, and the effect of sequential solvation up to 6 water molecules have been examined. Calculated values showed good agreement with the available experimental results. Close-shell systems such as singlet mono- and tri-cationic Sc ions prefer to split the water molecules. In contrast the open-shell system such as triplet mono- and doublet di-cationic Sc ions prefer to get solvated than split the water molecule. Topological analysis of electron density predicted Sc+/2+-water bond as a non-covalent bond while Sc3+-OH2, Sc2+-OH, and Sc+-H bonds as partially covalent in nature. Energy decomposition analysis revealed that Sc ion-water interactions are driven by electrostatic energy followed by polarization energy. The current study reveal that transition metal catalysis can be one of the most effective tool to employ in the water splitting, by properly tuning the electronic, spin and ligands around the catalytic centre.