Oxygen vacancy promoting artificial atom (RuPd) by d-orbital coupling for efficient water dissociation

Rational design of highly active catalysts for breaking hydrogen-oxygen bonds is of great significance in energy chemical reactions involving water. Herein, an efficient strategy for the artificial atom (RuPd) established by d-orbital coupling and adjusted by oxygen vacancy (V_O) is verified for water dissociation. As an experimental verification, the turnover frequency of RuPd-TiO₂-V_O (RuPdTV_O) catalyst in ammonia borane hydrolysis reaches up to 2750 min⁻¹ (26,190 min⁻¹ based on metal dispersion) in the absence of alkali, exceeding the highest active catalysts (Rh-based catalysts). The d-orbital coupling effect between Ru and Pd simulates the outer electronic structure of Rh. Electron transfer from V_O to (RuPd) constructs an electron-rich state of active sites that further enhances the ability of the artificial atom to dissociate water. This work provides an effective electronic regulation strategy from V_O and artificial atom constructed by d-orbital coupling effect for efficient water dissociation.