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A Database of the Structural and Electronic Properties of Prussian Blue, Prussian White, and Berlin Green Compounds
Franziska Simone Hegner1, José Ramón Galán-Mascarós1,2, Núria López1
1Institute of Chemical Research of Catalonia ICIQ , The Barcelona Institute of Science and Technology, Av. Països Catalans 16, 43007 Tarragona, Spain.
Abstract:
Prussian blue and its related compounds are formed by cheap and abundant metals and have shown their importance in the generation of new fuels by renewable sources. To optimize these compounds it is important to understand their electronic structure and thus establish robust structure-activity relationships. To this end, we employed theoretical simulations based on density functional theory, employing functionals of different degree of complexity, including pure generalized gradient approximation (GGA) and GGA+U functionals, which introduce self-interaction correction terms through the Hubbard parameter, and compared those to the hybrid functionals HSE03 and HSE06. With this robust setup, we can identify an appropriate computational scheme that provides the best compromise between computational demand and accuracy. A complete database considering Berlin green and Prussian blue and white for all alkaline cations is presented.
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