Comparative Study on Surface Structure, Electronic Properties of Sulfide and Oxide Minerals: A First-Principles Perspective

Round  1

Reviewer 1 Report

The authors investigate the surface structure and electronic properties of sulfide（pyrite, galena and sphalerite) and oxide minerals (hematite, cerussite and smithsonite) by using First-principle calculations. The sulfide surfaces possess higher chemical potential than the corresponding oxide surfaces, and are more likely to be electron donors in reactions, and surface atoms of the sulfide minerals are more susceptible and easier affected by the fracture bonds.

This work shows interesting results, nevertheless further improvements on the manuscript should be done. Therefore, I would recommend publication once the following points have been addressed:

Introduction: It would be convenient to give an explanation about why the authors have chosen these minerals instead of any others, which are the relevance of them.

Results: the authors shows an original DOS study of several minerals (sulfides and oxides), nevertheless authors should put a major effort to clearly describe the results and further interpretation of them, meaning deeper conclusions.

On the other hand, research on minerals is performed by a wide community. Therefore, it is a crucial point to understand the results and interpretation of them, even if you are not an expert on DOS. Further explanation and interpretation of the results and conclusions will considerably improve the manuscript and would be useful for a general reader.

Finally, English improvement is recommended to make the manuscript easy reading and to revise spelling mistakes as “mianly” instead mainly.

Author Response

Response 1: Thank you for the reviewer’s suggestion. As the most common and important minerals, lead, zinc and iron ore are widely existed in various sulfide and oxide minerals, which are usually found in mixtures or in combination with other minerals, and their nature differences have troubled us for many years, and we have added the discussion in the introduction (para.3)

Response 2: Thank you for the reviewer’s good suggestion. We have carefully checked this part and added more discussion about the DOSs as well as the conclusions, and we hope this can meet a satisfactory result.

Author Response File: Author Response.pdf

Reviewer 2 Report

This interesting paper uses first principles computational chemistry calculations to gain insight into the nature of the electronic structure of several mineral surfaces.

The results for surface structure and Fermi levels are clearly explained. Although it is very illuminating for readers who do computational work, the paper needs a connection to experimental results to be relevant.

There are references in the introduction to experimental and computational work, so I would encourage the authors to explore how the results in this paper align with experimental information.

The Computational Methods section would benefit from a brief explanation of why those particular functionals and parameters were chosen.

Author Response

Response 1: Thank you for the reviewer’s good suggestion. I have come to realize that the calculation is not enough to give a clear persuasion, however, we don’t have the equipment to do the experiment with enough accuracy. So we cite some literature here, which have been recognized by profession and can well explain the result, though they don’t have enough accuracy too.

Response 2: Thank you for the reviewer’s good suggestion. In order to get good surface structures, we have done a lot of tests to each mineral bulks and finally got the best parameters, and this part has been added in computational models (see. Table.1).

Author Response File: Author Response.pdf

Round  2

Reviewer 2 Report

The inclusion of Table 1 is helpful. 

Is the "Error" in Table 1 a number you extract from the computational method, or is it the difference between your computational results and the experimental ones? If the latter is true, maybe call it "% difference"?

Author Response

Dear reviewer:

  Thank you for your letter and for the comment concerning our manuscript entitled “Comparative study on surface structure, electronic properties of sulfide and oxide minerals：A first-principles perspective” (497896). We have studied it carefully and made necessary correction which we hope meet with approval.

Minor comment:

   1.Response to comment: (Is the "Error" in Table 1 a number you extract from the computational method, or is it the difference between your computational results and the experimental ones? If the latter is true, maybe call it "% difference"?)

      Response: Thank you for your kindness and your have done for my paper. The “Error” in the Table.1 is the difference between the computational results and the authoritative experimental ones. “Error” is just our common usage and I didn’t realize the rigor of expression. I think your suggestion is better, so I have made the necessary change after consulting some literature. Meanwhile, we have carefully checked and corrected some small language problems.

Yours

Sincerely

Wei-Yong Cui

Author Response File: Author Response.pdf