23. Chemistry and Catalysis of MXenes

This chapter discusses chemical properties of MXenes focusing on the potential catalytic properties of these materials that can enable chemical transformations of relevance for achieving a sustainable energy future. First, we give an overview of the status of this new field providing a summary of where MXenes have been studied both experimentally and theoretically as catalyst materials as well as where discovery has benefited from a combined computational-experimental approach. We exemplify the combined computational-experimental approach and the crucial impact of a feedback loop between the two by using the hydrogen evolution reaction. When it comes to modeling, we describe how we can use high-throughput computational screening approaches to calculate reactivity and activity properties based on fundamental insight and understanding established prior to the screening process which in turn can be used to identify MXene candidate materials for specific chemical transformations. The chapter is concluded by providing some directions on how we could proceed discovery of new multicomponent MXene materials for chemical transformations.