Substrate mediated stabilization of methylphosphonic acid on ZnO non-polar surfaces'

► The adsorption of methylphosphonic acid on ZnO(10-10) surfaces is studied by first-principles calculations. ► A general stabilization mechanism for adsorbates on surfaces containing metal-oxygen dimers is discovered. ► The in-plane polar direction is the favored molecular dimer assembly orientation. ► The charge on the local adsorption complexes is the key factor for the favored assembly direction.