Chemical Adsorption of HF, HCl, and H₂O onto YF₃ and Isostructural HoF₃ Surfaces by First Principles

Round 1

Reviewer 1 Report

 I have reviewed the manuscript, and I am satisfied with the manuscript's quality and results. I only have minor comments for the authors:

I) The author should cite the VASP software package in the methodology section.

ii) The supplementary file is missing references, figures, and table numbers. For example, see lines 12, 13, 45, etc. 

 

Author Response

Dear reviewer,
thank you very much for taking the time to evaluate our manuscript. We added the VASP cites in line 110 accordingly and highly appreciate that you noticed that numerous references within the SI stopped working after uploading the SI .tex-file. As it still compiles fine locally, we will have to figure this out with the editors.

Reviewer 2 Report

Using ab initio molecular dynamics and first-principles techniques, Anders et al. investigated chemical adsorption of molecules of a rich range of polarity on MF₃ (M= Ho and Y) surfaces. This study is useful for readers to get insight into the subtle differences between Ho and Y in the compounds. The code VASP has been well-established and the potentials with van der Waals corrections used here are also widely used to investigate gas/solid interfaces. The settings are OK. The built interface systems have reasonably large sizes and large empty spaces between surfaces. The obtained results might be of use for people working in the related fields. The manuscript is written properly. The text is in the scope of this Journal. Thus, I’d like to suggest acceptance of the manuscript for publications in Crystals after some minor improvements.

1). Third line in the Abstract, the word ‘invested’ might be ‘investigated’.

2). They authors adopted several low-index surfaces of the MF₃ compounds. I am curious about the net charges (polarity) and related stability of the clean surfaces. It seems that most systems are chemically stoichiometric, whereas the MF₃ {101} surface are sub-stoichiometric and contains net charges. I’d like the authors clarify the net charges/polarity of the clean surfaces. For such ionic compounds, polar surfaces are generally unstable. Also please give reasons about usage of such clean surfaces.

3). Please give more details about the techniques to obtain the energies for the reactions (Equation R1-R3). This helps readers understand the reliability of the related conclusions. 

Author Response

Dear reviewer, thank you very much for taking your valuable time to review our manuscript.
Please find our answers as PDF attached below.

Author Response File: Author Response.pdf