Activated edge of single layered TiO2 nanoribbons through transition metal doping and strain approaches for hydrogen production

Abstract The tunable electronic structures and hydrogen evolution reaction ability of single-layered TiO2 nanoribbons were investigated with 3d transition-metal doping and uniaxial strain. Surprisingly, both surface and inner oxygen atoms in nanoribbon can be effectively activated by Cr doping for hydrogen production. Its hydrogen adsorption free energy was reduced to 0.1 eV, much close to that of Pt metal. The binding capacity of inner oxygen with adsorbed hydrogen was related to its py+z band center level. Moreover, the dependence of amendatory hydrogen adsorption ability on the band center level was also proposed to understand the mechanism of strain engineering. These insights provide a potential approach for achieving high hydrogen production activity in oxide nanomaterials.