Ab Initio Study of the Mechanism of Proton Migration in Perovskite LaScO₃

Round 1

Reviewer 1 Report

The manuscript by Alexander Y. Galashev et al. provides a study of “Computational study of the conduction mechanism of a perovskite proton conductor “. Ab initio molecular dynamics was used for proton motion in the LaScO₃. The motivation for this work is clear. The results are well processed and presented, but sometimes figure format is inconsistent. I have some comments which should be taken into account in a revised manuscript:

1. Corresponding author….Delete “E-mail address” and why there is A. Galashev with a higher size font?
2. Abstract – The…..is bold.
3. Some figures and Table 1 are not centred.
4. Discussion – Part of the text “Polarons appear due to the deformation of the crystal lattice. Polaron states are characterized by distinct absorption peaks in the visible and near-IR ranges of the optical absorption spectrum. Dielectric spectroscopy is an important tool in the study of the polaron states. In particular, the electrical transition between polaron states largely determines the temperature-dependence of the relaxation frequency for the electrical conductivity.” has higher size.

Author Response

Dear Editor,

Please see the attachment with our answers to the Reviewer’s comments. All the corrections made are highlighted by yellow marker in the new version of the manuscript. The language is polished.

Thank you and best wishes,

Authors.

Author Response File: Author Response.docx

Reviewer 2 Report

The manuscript is written well. I recommend it to accept after following minor changes

1. Modify the title of the manuscript.
2. The starting letter of keyword should be capital.
3. Why not results and discussion in one heading?
4. The last heading should be conclusions.
5. The English need to improve throughout the manuscript.
6. Check spelling and other language errors throughout.

Author Response

Dear Editor,

Please see the attachment with our answers to the Reviewer’s comments. All the corrections made are highlighted by yellow marker in the new version of the manuscript. The language is polished.

Thank you and best wishes,

Authors.

Author Response File: Author Response.docx

Reviewer 3 Report

In this ab initio molecular dynamics simulation study, the mechanism of proton motion in the LaScO3 perovskite crystal has been investigated. The calculations were performed at different temperatures, locations, and initial velocity of the proton. Also, the impact of the external electric field has been explored. The results show that the proton movement depends mainly on the initial location and interaction between the proton and its nearest environment. On the other hand, the magnitude and direction of the initial velocity and electric field are found to be of minor influence. The study provides interesting results; however, the paper lacks some details and information that should be revised by the authors. Here are some comments:

1. More information about the software and its physical models should be given. A flowchart may be added to explain the main steps performed in the simulations.
2. The introduction should be rewritten. Some parts should be shortened while the novelty of the study should be comprehensively discussed. Also, the importance of using LaScO3 as a focus material should be highlighted.
3. Authors are required to provide a comparative study of proton conductivity and activation energy for the studied material LaScO3 and other proton conductors to highlight the state of the art.
4. More details for Figures 1, 2, and 5 should be given in the figure itself. For instance, giving symbols for colored layers and explaining their meaning in a legend, demonstrating the main axes (like in Fig. 1), …. etc.
5. Although an application was highlighted (electrolytes), more discussion about the suitable applications of the studied material giving its obtained results should be emphasized and discussed in detail.
6. The conclusion should be rewritten to include some quantitative results from the study.
7. Authors are required to give some analytical equations about the Proton conduction to give more information (this can be done in Supplementary Materials).

Author Response

Dear Editor,

Please see the attachment with our answers to the Reviewer’s comments. All the corrections made are highlighted by yellow marker in the new version of the manuscript. The language is polished.

Thank you and best wishes,

Authors.

Author Response File: Author Response.docx

Round 2

Reviewer 3 Report

The modifications and addition parts in the new version of the manuscript cover the issues raised in the first review. So, I recommend the paper for publications in Applied Sciences journal.