Inelastic neutron scattering of catalysts and computational studies: a synergistic pairing

Inelastic neutron scattering (INS) (neutron vibrational spectroscopy) has long been used to study catalysts and catalytic systems. From the inception of the technique, it has relied on computational methods for the analysis of the spectra. Of course, both experimental capabilities and theory have evolved in sophistication over time, both of which have been driven by the enormous increase in computing power over the last 50 years. In this short review, I describe how we came to the current position where analysis via density functional theory (DFT) is almost a prerequisite for publication, its strengths and limitations for INS spectroscopy and end with some speculation as to what the future might hold. Throughout, the interaction between theory and experiment will be emphasized. This article is part of the theme issue 'Surfaces, interfaces and heterogeneous catalysis'.