The essential synergy between experiments and theory in applied surface science

Abstract

I want to begin this contribution by briefly relating a personal story to the reader. My basic training during my PhD was in experimental catalysis, particularly in Ru-Mo bimetallics for synthesising alcohols from syngas. Later collaborated on experimental and theoretical work related to Ziegler-Natta catalysts for propylene synthesis [1]. The need to explain my experimental results led me to theoretical studies in Ru clusters [2] and TiCl4/MgCl2 surfaces [3], but I always maintained my communication with my experimental colleagues. I believe that this migration and kind of mutation has been a great "catalyst" in the application of Density Functional Theory (DFT) methods in applied surface science...