A mechanistic understanding of surface chemistry at MXene Ti3C2, Ti2TaC2) interfaces

Nanomaterials are crucial components of everyday life. They are present in batteries for vital objects such as cars, phones, and computers, are included in foods and health products, as well as being used for medicinal purposes, green energy, and water filtration. In order to achieve so many varied applications, many different types of nanomaterials with unique properties are necessary. Of special importance is the surface of a material, as it is what interacts with other species and determines what kind of chemistry the overall structure can participate in. Theoretical methods can be used to investigate nanomaterials and are often less expensive and greener than experimental methods, as well as affording higher levels of control over the material of interest. MXenes are a new and exciting class of nanomaterial currently being investigated by the scientific community. Chemically there is much interest in the tunability possible in this material, as it contains many different atom types. This makes it feasible for MXenes to be used in a wide assortment of applications. This work is a computational study of the MXene surface, particularly its interactions with its surroundings, with our goal being to understand what factors influence surface composition so that we can design MXenes with the surfaces and properties desired.