Abstract
A fundamental approach to the development of heterogeneous catalysts consisting of the study of the structure–activity relationships using surface science methods and techniques is proposed. According to this approach, a study should start with an investigation into well-ordered single crystals under ultrahigh vacuum conditions and then move along the way of both increasing the gas phase pressure (to address the ′pressure gap' problem) and complicating the samples under study from single crystals to supported clusters (to address the ′material gap' problem). The case studies cited in the review prove the efficacy of the proposed approach to investigations into the reactivity of active component particles for the subsequent molecular design of catalysts with improved performance (activity, selectivity and stability) and demonstrate that it conforms with the modern trends in the development of surface science as applied to heterogeneous catalysis.