Graphene-Supported Cu_n (n = 5, 6) Clusters for CO₂ Reduction Catalysis

Round 1

Reviewer 1 Report

Comments and Suggestions for Authors

Comments are attached

Comments for author File: Comments.pdf

Author Response

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Author Response File: Author Response.pdf

Reviewer 2 Report

Comments and Suggestions for Authors

Manuscript Number:  Nano materials-3349501

Title: Graphene-Supported Cu (n=5,6) Clusters for CO2 Reduction 2 Catalysis

Reviewer comments

Yanling Guo et al. presents Graphene-Supported Cu (n=5,6) Clusters for CO2 Reduction 2 Catalysis. The simulation part has been discussed well. Moreover, the work was interesting and suitable for publication in the Nanomaterials. Before the article accepts for publication, the authors should address the comments listed below.

1. Stability is crucial factor for electrochemical based reaction, the authors should perform stability test for of CO₂
2. The authors should analyze electronic structures properties of Cu (n=5,6) by using d band theory and PDOS
3. Please inserts ELF map for better understanding of chemical bonding between Cu-C couple.
4. The author should elaborate the underlying mechanism for selection of CO₂ to CH₄
5. Please insert graph of charge variation or charge density difference absorbed on CO₂

 

Author Response

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Author Response File: Author Response.pdf

Reviewer 3 Report

Comments and Suggestions for Authors

This paper study the electrocatalytic CO2 reduction on Cu5/Cu6 cluster-graphene using DFT. However, there are several points that need to be clarified or supplemented:

1. Regarding the free energy, the method for obtaining thermal dynamic parameters should be introduced.
2. There is an obvious curvature at the graphene defect in Figure 1. Why is the graphene flat in Figure 2? Is it because the graphene model in Figure 2 is before structural optimization?
3. The adsorption energy values label in Figure 4 is not clear enough, so it is difficult to draw a conclusion “Cu atoms bonded to the substrate display higher adsorption energy”. And have you considered the CO adsorption confihuration?
4.  Figures 5 and 6 are both directly from gas phase CO2 to hydrogenation intermediates *COOH or *OCHO, Why is there no relevant calculation of CO2 adsorption?
5. what about the side reaction of HCOOH formation?
6. From *CH3O to CH4, *CH3, *CH3OH, *CH4 and the desorption of CH4 and CH3OH should be added.

Author Response

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Author Response File: Author Response.pdf

Round 2

Reviewer 1 Report

Comments and Suggestions for Authors

Through the review process, all necessary questions for publication have been addressed, and the manuscript is now ready to publish.

Reviewer 3 Report

Comments and Suggestions for Authors

The authors have answered all questions, this revision now is acceptable.