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What are the challenges in using DFT (implemented in the VASP code) to study the hydrogen evolution reaction (HER) of the (111), (110), (100) and (011) surface planes of Cobalt (III) Phosphide CoP.

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    $\begingroup$ Challenges compared to what? Compared to other software packages? Compared to reactions other than HER? Compared to other kinds of materials? $\endgroup$
    – wzkchem5
    Nov 22 '21 at 8:41
  • $\begingroup$ I mean the challenges inherent in using DFT itself. For example, it is known that DFT is not good in finding the band gap of most materials. In this case, what are the possible challenges that could be encountered in using DFT to study the HER of the mentioned Transition Metal Phosphides in general (and the mentioned surface planes of Cobalt (III) Phosphide in particular)? $\endgroup$ Nov 22 '21 at 10:38
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    $\begingroup$ I see. I know basically nothing about CoP (esp. whether it is a narrow-gap semiconductor or even a metal), but I guess that compared to the intrinsic errors of the DFT method, surface reconstruction and leaching may be even bigger problems. Phosphides are generally labile under acidic conditions (or even in neutral water) and tends to release PH3. While the bulk material CoP may be stable under such conditions, it's hard to say whether there will be one or two layers of the phosphides near the surface that will be leached. And that will make a big difference in the catalysis $\endgroup$
    – wzkchem5
    Nov 22 '21 at 13:13
  • $\begingroup$ Thank you very much @wzkchem5 for your response. Any other persons with helpful insights should kindly post their answers please. Thanks $\endgroup$ Nov 23 '21 at 14:26
  • $\begingroup$ @thehereandnow There's plenty of challenges when using DFT. Maybe it would help if you could tell us why you're interested in knowing what the challenges are? $\endgroup$ Dec 25 '21 at 21:17

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