We show that Pourbaix diagrams generated by combining first principles and tabulated experimental data can determine the electrochemical conditions needed to synthesize metastable phases in solution. As an example, we investigate the synthesis of two-dimensional transition-metal carbides and nitrides (M2Xenes) from their M2AX phase precursors and observe good agreement between the predicted synthesis conditions and those used for existing M2Xenes. In addition, we prescribe synthesis conditions to increase the yields of certain M2Xenes and possibly even enable the synthesis of new M2Xenes. Our results show that the general stability of nitride M2Xenes is not dramatically different from their carbide counterparts, but that most of their experimentally available precursors are more difficult to etch initially because of their more inert A elements.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films