Computational Analysis of Structure–Activity Relationships in Highly Active Homogeneous Ruthenium−Based Water Oxidation Catalysts

Round 1

Reviewer 1 Report

The manuscript entitled "Computational Analysis of Structure-Activity Relationships in Highly Active Homogeneous Ruthenium-based Water Oxidation Catalysts" by Gabriel Bury and Yulia Pushkar deals with the SAR analysis of Ru-complexes. The work is definitely within the scope of the journal. The presented data is novel and exciting. However, I think the manuscript can be published only after minor revision.

Please refer to the comments below:

 

The authors should explain the proposed mechanism in Figur 2. Why exactly this? Or maybe the authors can refer to some literature?

 

Line 251 - Milliken charge!!! It should be Mulliken!

 

Proofread the manuscript again.

 

Author Response

Please see the attachment. 

Author Response File: Author Response.pdf

Reviewer 2 Report

The work Computational Analysis of Structure – Activity Relationships in Highly Active Homogeneous Ruthenium-based Water Oxidation Catalysts focused in the Linear free energy scaling relationships and volcano plots which are very important tools used to identify potential heterogeneous catalysts for numerous applications. Before publication the authors must address to this points.

1- Express details in the materials and Method about the Linear free energy scaling relationships and volcano plots.

2- Please improve the quality of the Figure 4.

I  - In the line 200-202, please rewrite the correct form r^2 to R^2.

- - Please express the meaning of the values into brackets in Table 1.

  - Please verify the text editing in the manuscript.

- - Which properties must have a catalyst to induce higher rates of- oxygen-evolution activity?

- In the experiments of O2 Evolution at the  borosilicate vessel was filled with 500 382 µL solutions of the complex at pH = 1 (in 0.1 M nitric acid) and was constantly stirred. Which rpm? What was the temperature of the experiment?

 

 

 

 

 

 

Author Response

Please see the attachment.

Author Response File: Author Response.pdf