The adsorption and dissociation of H2S on the oxygen-deficient ZnO(101¯0) surface: A density functional theory study

► H2S prefers to adsorb dissociatively on the oxygen-deficient ZnO(101¯0) surface. ► H2S can easily dissociate into S species. ► The dissociated S atom fills the oxygen vacancy on the ZnO(101¯0) surface. ► The oxygen vacancy is unfavorable to the desulfurization of H2S by ZnO sorbent.