The virtual chemistry lab for reactions at surfaces: Is it possible? Will it be useful?

Abstract

Ab initio total-energy calculations based on electronic structure theory have tremendously enlarged our knowledge about the geometrical and electronic structure of clean and adsorbate-covered low-index surfaces and reactions on these surfaces. In technological applications, however, extended flat surfaces are very rarely used. Hence the applicability of the theoretical results for the technological surfaces are indeed questionable. In this review I will reflect on the question whether ab initio calculations of reactions at surfaces can contribute to the development of, e.g., better catalysts. Simulations alone will not be able to lead to new products but it will be demonstrated that they can contribute enormously to the development process. Thus the virtual chemistry lab is indeed possible and helpful.