In order to design next-generation nanomaterials for renewable energy storage and catalysis, our research focuses on thorough investigations of the structures and dynamics of functional materials such as metal-organic frameworks (MOFs), zeolites, and supported metal nanoparticles, with unprecedented guest-induced properties. We have a particular focus on using a multi-disciplinary approach to gain new insights into the structure of materials and their dynamic behaviours in the solid state. The utilisation of in-situ diffraction and spectroscopy, combined with theoretical calculations, is our core methodology for achieving such detailed analyses not only under realistic conditions but also at a molecular level. For instance, the combined use of synchrotron X-ray diffraction (SXRD), neutron powder diffraction (NPD), and quasielastic neutron scattering (QENS), can yield important insights into the structures and dynamics of materials and surface species, while inelastic neutron scattering (INS), Infrared and Raman spectroscopy can give information on host-guest interactions and reaction chemistry. A comprehensive analysis of guest-induced structural changes, surface adsorbates, and reaction mechanisms involved has been reported in high-quality journals. Our growing understanding will lead to better design of novel functional materials, which hold significant relevance for both fundamental science and innovative technology. In the future, we aim to expand our in-situ and integrated methods to design and develop effective catalytic systems that can be used for the chemical recycling of waste plastic.