Ab-initio study of fluorine-doped tin dioxide: A prospective catalyst support for water electrolysis

In an attempt to identify new electrochemically stable catalyst supports for electrolysis of water, the electronic structure of SnO2 doped with different fluorine concentrations has been calculated using the Vienna ab-initio simulation package (VASP) in the projector-augmented wave (PAW) method with the general gradient approximation (GGA) for conducting the exchange–correlation corrections. The role of fluorine in improving the electronic conductivity is discussed. An increase in the density of electronic states at the Fermi level with increase in the concentration of fluorine incorporated into the main SnO2 matrix agrees well with published experimental observations. Despite a gradual decrease in the cohesive energies for the fluorine-doped tin oxide with increase in fluorine concentration, the doped material still remains an appropriate candidate for use as catalyst supports in water electrolysis warranting further experimental validation.

Research Highlights
► Fluorine-doped tin oxide is a potentially stable catalyst support for water electrolysis.
► Electronic conductivity dependence on fluorine concentration is determined by the electronic structure.
► Chemical and structural stability—marginal decrease compared to undoped oxide.
► Catalyst support—fluorine-doped tin oxide is a promising catalyst support for water electrolysis.