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

3 Citations (Scopus)

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 (M 2 Xenes) from their M 2 AX phase precursors and observe good agreement between the predicted synthesis conditions and those used for existing M 2 Xenes. In addition, we prescribe synthesis conditions to increase the yields of certain M 2 Xenes and possibly even enable the synthesis of new M 2 Xenes. Our results show that the general stability of nitride M 2 Xenes 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

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electrochemical synthesis
synthesis
Nitrides
carbides
nitrides
Carbides
Metastable phases
Transition metals
transition metals
diagrams

All Science Journal Classification (ASJC) codes

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

Cite this

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
Ashton, Michael ; Trometer, Nicole ; Mathew, Kiran ; Suntivich, Jin ; Freysoldt, Christoph ; Sinnott, Susan B. ; Hennig, Richard G. / Predicting the Electrochemical Synthesis of 2D Materials from First Principles. In: Journal of Physical Chemistry C. 2019 ; Vol. 123, No. 5. pp. 3180-3187.
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Ashton, M, Trometer, N, Mathew, K, Suntivich, J, Freysoldt, C, Sinnott, SB & Hennig, RG 2019, 'Predicting the Electrochemical Synthesis of 2D Materials from First Principles', Journal of Physical Chemistry C, vol. 123, no. 5, pp. 3180-3187. https://doi.org/10.1021/acs.jpcc.8b10802

Predicting the Electrochemical Synthesis of 2D Materials from First Principles. / Ashton, Michael; Trometer, Nicole; Mathew, Kiran; Suntivich, Jin; Freysoldt, Christoph; Sinnott, Susan B.; Hennig, Richard G.

In: Journal of Physical Chemistry C, Vol. 123, No. 5, 07.02.2019, p. 3180-3187.

Research output: Contribution to journalArticle

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AU - Ashton, Michael

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AU - Hennig, Richard G.

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