Highly Efficient Proton Conduction in a Three-Dimensional Titanium Hydrogen Phosphate

• Published in: Chemistry of materials Vol. 29; no. 17; pp. 7263 - 7271
• Main Authors: Mileo, Paulo G. M, Kundu, Tanay, Semino, Rocio, Benoit, Virginie, Steunou, Nathalie, Llewellyn, Philip L, Serre, Christian, Maurin, Guillaume, Devautour-Vinot, Sabine
• Format: Journal Article
• Language: English
• Published: American Chemical Society 12.09.2017
• Subjects: Chemical Sciences; Material chemistry

Force field-based and ab initio molecular dynamics simulations are combined with impedance spectroscopy experiments to reveal the high proton conduction performance of a three-dimensional titanium phosphate TiIVTiIV(HPO4)4 under humidity and further elucidate the microscopic mechanism at the origin...