Universal Principles for the Rational Design of Single Atom Electrocatalysts? Handle with Care

One of the objectives electronic structure theory is to predict chemical and catalytic activities. This a challenging target due large number variables that determine performance heterogeneous catalyst. The complexity problem has reduced considerably with advent single atom catalysts (SACs) and, in particular, graphene-based SACs for electrocatalytic reactions such as oxygen reduction (ORR), evolution (OER), hydrogen (HER) reactions. In this context we assist rapidly growing theoretical studies based on density functional (DFT) proposals universal descriptors should provide guide experimentalist synthesis efficient catalysts. Perspective critically analyze some current problems connected prediction activity SACs: accuracy calculations, neglect important contributions models used, physical meaning proposed descriptors, not mention reproducibility. It follows “rational design” catalyst be considered caution.