Predicting the Electrochemical Synthesis of 2D Materials from First Principles

Michael Ashton, Nicole Trometer, Kiran Mathew, Jin Suntivich, Christoph Freysoldt, Susan B. Sinnott, Richard G. Hennig

Research output: Contribution to journalArticle

4 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)3180-3187
Number of pages8
JournalJournal of Physical Chemistry C
Volume123
Issue number5
DOIs
StatePublished - Feb 7 2019

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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    Ashton, M., Trometer, N., Mathew, K., Suntivich, J., Freysoldt, C., Sinnott, S. B., & Hennig, R. G. (2019). Predicting the Electrochemical Synthesis of 2D Materials from First Principles. Journal of Physical Chemistry C, 123(5), 3180-3187. https://doi.org/10.1021/acs.jpcc.8b10802