Seminar on 7 March 2019

Beihang University (BUAA), Department of Material Science, Beijing, China; Technical University of Ostrava (VSB), IT4Innovations - National Supercomputing Center, Ostrava, Czech Republic
Mechanical and functional design of two-dimensional transition metal carbides
at 13:00 in Seminar room F052

Two-dimensional transition metal carbides so-called MXenes, are considered to have broad applications in energy storage, electrocatalysis, water purification, electromagnetic shielding and other fields due to their excellent conductivity, hydrophilicity, and ion adsorption properties. In previous studies, researchers have focused on stability and electrochemical properties of ideal surface configurations, ignoring the effects of specific service conditions (e.g., strain, solution environment) despite the well known fact that the external environment can affect the properties of materials. Here, we explore the effects of surface functional groups and metal compositions of MXenes with respect to the thermodynamic stability, mechanical strengths, and electrochemical/topological properties. Number of properties exhibit a sudden trend change along the valence electron number of M. Under multiple loadings, the excellent electrochemical properties of MXenes remain, while the strain itself can modulate the migration path of Li to large extent. From our calculated results we conclude that the bare MXenes show better overall electrochemical properties, while the oxygen-functionalized MXenes show better mechanical properties. The above findings provide theoretical guidance for the future experimental design of MXenes with desirable properties.