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Molecules
Volume 27
Issue 18
10.3390/molecules27186038
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Article
Peer-Review Record

Improving Catalytic Activity of “Janus” MoSSe Based on Surface Interface Regulation

Molecules 2022, 27(18), 6038; https://doi.org/10.3390/molecules27186038
by Mingqian Wang 1,2,†, Xin Wang 2,†, Ming Zheng 2 and Xin Zhou 2,*
Reviewer 1: Anonymous
Reviewer 2:
Qiang Wang
Molecules 2022, 27(18), 6038; https://doi.org/10.3390/molecules27186038
Submission received: 29 August 2022 / Revised: 12 September 2022 / Accepted: 13 September 2022 / Published: 16 September 2022
(This article belongs to the Special Issue Application of Computer Simulation in Materials Science of Molecules)

Round 1

Reviewer 1 Report

A separate document has been created for comments.

Comments for author File: Comments.pdf

Author Response

Please see the attachment.

Author Response File: Author Response.docx

Reviewer 2 Report

        The work by Zhou et al. reported that a series of monolayer Janus MoSSe anchored to different transition metal single-atom as a promising class of electrocatalysts for HER and OER by using DFT calculations. They found that Fe@MoSSe presents excellent HER performance and Ni@MoSSe presents excellent catalytic performance for OER with extremely low overpotentials. The subject is very interesting and important because it can contribute to the understanding of the catalytic mechanism of HER and OER and the design of new catalysts. The manuscript is well organized and prepared. So I recommend publication after addressing following issues. 

1.      The stability of single atoms loading on MoSSe surface was investigated by AIMD simulation. Do single atoms aggregate on their surfaces? How does the author handle the issue?

2.      According to the calculated results of overpotential, Fe@MoSSe is not the best catalyst for OER, and the authors should elaborate on the reasons for choosing Fe @MoSSe for further study in the manuscript.

3.      The latest advances in MoSSe catalysis should be provided in the introduction, especially in HER and OER.

4.      Page 10, Section 3.4.1. what are the criteria for selecting strain ranges when considering strain effects? Will it cause the crystal form change ?

5.      Some minor errors should be corrected:

Page 6, the pixel of Figure 2 should be improved to make them clearer;

Page 12, 'FER' should be changed to 'HER' in Figure 7 (b);

Page 11, “ When the stress is -10%, -2%, -2%, 2%, 6%, and 10%” should be changed to “-10%, -6%, , -2%, 0, 2%, 6%, and 10%”

Comments for author File: Comments.docx

Author Response

Please see the attachment.

Author Response File: Author Response.docx

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