The search for innovative nanomaterials for the energy transition strongly relies on the ability to predict, control and design the properties of these materials with great accuracy. Multiple computational efforts contributed to the understanding of the chemo/physical properties of nanostructured metals, metal oxides, and metal-organic compounds with application in Fuels Cell devices or CO2 electroreduction (CO2RR) systems as well as to devise novel vertical heterostructure with boosted solar energy harvesting. Often quantum calculations are combined with state of the art operando or in situ measurements such as STM, EXAFS and RAMAN.

As an example experimental studies working in concert with simulations has proven to be a foundamental framework to provide rational guidance toward the development of improved electrocatalysts with precise atomic-level surface engineering for a wide range of products. This session aims at presenting examples of state of the art experimental and theoretical techniques currently employed in the field of nanomaterials for the energy transition.