The search for new catalytic materials has relied on highly time- and human- resource-consuming procedures. The appearance of theoretical methods that employ density functional theory coupled to kinetic models has allowed the rational understanding of activity volcano plots and selectivity abrupt profiles that resemble cliffs. However, these methodologies present several drawbacks as the optimization is confined to a family of materials, typically metals, and not applied to the overall phase and compositional space, therefore the maximum activity might not be sufficient for practical applications. Volcanos emerge from the symmetry between the adsorption energies of different intermediates on the catalyst, and thus circumventing these dependencies is crucial to identify better catalytic materials. Here we present a revision of the advances in the field that indicate that complexity in the materials is key to identifying alternative paths and thus overcome the drawbacks of scaling relationships.

寻找新的催化材料依赖于高度耗时和人力资源的程序。采用密度泛函理论与动力学模型相结合的理论方法的出现，使人们对活动火山图和类似于悬崖的选择性突变剖面有了合理的了解。但是，这些方法存在一些缺点，因为优化仅限于一类材料（通常为金属），并且未应用于整个相和组成空间，因此最大活性可能不足以用于实际应用。火山是由催化剂上不同中间体的吸附能之间的对称性产生的，因此规避这些依赖性对于确定更好的催化材料至关重要。