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Article
Peer-Review Record

Theoretically Predicted CO Adsorption and Activation on the Co-Doped hcp-Fe7C3 Catalyst

Catalysts 2023, 13(3), 564; https://doi.org/10.3390/catal13030564
by Yajing Duan 1, Huijuan Sun 1, Hui Du 2 and Wencai Lu 1,*
Reviewer 1:
Reviewer 3: Anonymous
Catalysts 2023, 13(3), 564; https://doi.org/10.3390/catal13030564
Submission received: 12 February 2023 / Revised: 8 March 2023 / Accepted: 9 March 2023 / Published: 11 March 2023
(This article belongs to the Special Issue Computational Insights into Small Molecule Activation)

Round 1

Reviewer 1 Report

Topic of manuscript is interesting, used approach sounds reliable except few points that need clarification.

- It is not clarified to which of slab model 2x3x1 Kpoints belong. I would estimate that 001 slab is rhombic enough to have same a nd b vectors and same kpoints along them. Also without length of lattice vectors - it is hard to evaluate if kpoint sampling is enough. It is VERY pity not to have supplementary with all discussed geometries. I extremely recommend to provide such SI for readers.

- Figure 1 contain notes of the position that are used further, for example in Table 1. Unfortunately these notations are almost unreadable. May be (no garanties) it will get better with black and/or blue font instead of yellow/red and to skip lines of sublayers (as it is done on Figure 3). I see little need in these sublayers on all other figures (2,4,6,7).

- On 001 surface i can identify 2 kinds of Fe atoms - "edge of squares" (seems to have marking T1, T2, T3, T5) and "center of hexagon" - (labeled as T4). According to Figures 2 and 3, exchange of Fe was performed just for first case. A short explanation why second site wasn't investigated would be appreciated. Also may be clarification what procedure authors name "doping" - (seems to be exchange of atom to atom) would be useful.

- Figure 2 bottom line could also be improved, 1) on 1Co1 sublayer carbon in the middle of cell is missing, also some bonds are "appearing and disappearing". Authors specified that replacement there has "a significant impact on the 101 surface structure" there, but may be it would be better to make these 4 pictures twice bigger (in 2 lines) and instead of showing these "flipping bonds" - to show interatomic distance in all 4 cases.

- It is not obligatory to change, but i guess, that looking in Table 1 reader might spend some while identifying which atoms are symmetrically equivalent. 

- As far as authors anyway for few times citing adsorption energies for clean original iron carbide from their previous publication, I would suggest to add these values into separate (first) column of Tables 1 and 2.

On this (first of all - SI!) I think manuscript deserves publication in Catalysts.

Author Response

Please see the attachment.

Author Response File: Author Response.pdf

Reviewer 2 Report

This work reports the catalytic properties of Co-doped iron carbide surface from theoretical calculations. The topic is relevant and interesting. The paper is well written, and the text is clear and easy to read. It can be accepted after some minor revisions as follows.

1. Figure 1 a and b. The labels are barely readable, please increase the size of images or/and labels.

2. Tables 1 and 2. maybe highlight the lowest absorbtion energy for every structure? It would make table more easy to read and compare the results.

3. Section 2.3. First paragraph. Please describe in some more details what reactions occur on the surface and how/where is the hydrogen added to the system. Also looking at the C and O atoms after dissociation the question arises: did you try to simulate adsorbtion where C-O is parallel to the surface?

4. On Figure 5 please indicate how many reaction points were calculated

Author Response

Please see the attachment.

Author Response File: Author Response.pdf

Reviewer 3 Report

Nice detailed computational report on the CO adsorption on the specific Co doped iron carbide. The conclusion is supported by the data, I would recommend the acceptance in the present form published on catalysts.

Author Response

Please see the attachment.

Author Response File: Author Response.pdf

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