I was reading a paper by Catlow et al. [1], and they mentioned the dissolution of copper into copper ions, which is given by this equation:

$$\ce{Cu2O(s) + 2 h+ <=> Cu+(aq) + 1/2 O2(g)} \tag{2.5}$$

where $\ce{h+}$ is a hole.

I am wondering whether it is possible to calculate the free energy of this reaction using quantum chemistry software? And which software will be able to perform this? I believe that this is not possible using periodic DFT due to the presence of charged ions.


  1. Catlow, C. R. A.; Guo, Z. X.; Miskufova, M.; Shevlin, S. A.; Smith, A. G. H.; Sokol, A. A.; Walsh, A.; Wilson, D. J.; Woodley, S. M. Advances in Computational Studies of Energy Materials. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 2010, 368 (1923), 3379–3456. DOI: 10.1098/rsta.2010.0111.
  • $\begingroup$ Ad 1, you equation is not clear and not in line with your text. Ad 2 the answer to the question is strongly depend on what accuracy you need, what effects you want consider etc. $\endgroup$ – Greg Dec 16 '19 at 17:39
  • 3
    $\begingroup$ @koroma Thank you, I corrected the reference (we are using ACS style whenever possible) and the equation number. In the paper the reaction you provided is labeled under (2.5), not (2.4). I also tweaked formatting a little so that the symbol for a hole is upright and easily recognizable. If you are interested in further details, please visit this page, this page and this one on how to format your future posts better with MathJax and Markdown. $\endgroup$ – andselisk Dec 16 '19 at 20:07

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