Recent Advances on Computational Modeling of Supported Single-Atom and Cluster Catalysts: Characterization, Catalyst–Support Interaction, and Active Site Heterogeneity
Round 1
Reviewer 1 Report
Comments and Suggestions for AuthorsThe paper is a review that is centered around the work of the authors, which is absolutely understandable and acceptable. The title may be considered a little too general, as the paper focuses on XANES spectra. I suggest to modify the title accordingly. Moreover, there is some confusion with the third author both in the list right at the beginning of the paper and in the "citation" entry. The authors may also want to use the same font size throughout the complete paper, in particular on page 15. There is also a strange line spacing for ref. 1. Finally, the name Norskov is spelled correctly in the main text but not in the references.
The paper by Xu et al. is a review of work on modelling single-atom catalysts. It is an interesting paper that cover many, although not all, aspects of this topic. Most of the paper is centered around theoretical modelling of the characterization of the systems, which reflects the interests of the authors, I assume, and which is absolutely acceptable. I have just some minor issues that the authors ought to consider before the paper is accepted for publication.
1. The title is confusing. For me, theoretical studies of catalysts are first of all devoted to the identification of reaction paths and energy barriers. These issues are mentioned in the paper, but most of the paper is devoted to the characterization of the systems mainly through XANES experiment. I suggest that the title of the paper is made more specific so that confusion among readers, including myself, is avoided.
2. Similarly, fig. 1 is not telling me anything. It contains many issues that all are relevant, but how the authors arrive at the structure that is proposed in the figure is unclear. The figure suggests some causal dependences that, however, are not clear.
3. Why do the authors discuss Bader charges? There are many other theoretical approaches for estimating some kind of atomic charges. Are Bader charges better in some sense, for instance for the use in constructing volcano plots?
4. In addition, I have a couple of minor issues. There seems to be problems with the 3rd author (maybe due to a komma). This problem appears both in the list of authors and under the rubric "citation" on the 1st page.
5. On page 15, there is a surprising change in font size.
6. The author Nørskov is spelled correctly in the text but not in the references.
7. The first reference has a surprisingly large line spacing.
Author Response
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Author Response File: 
Author Response.pdf
Reviewer 2 Report
Comments and Suggestions for AuthorsBased on meeting the demand for catalyst materials with high activity, selectivity and stability, report the state-of-the-art computational approaches on catalyst materials characterization for supported single atom and cluster catalysts utilizing spectroscopic simulations, i.e., XANES simulation, and materials properties investigation via electronic-structure calculations.I recommend this manuscript be accepted after addressing some critical points to improve the quality.
Comment1) In the introduction section, the industrial scenarios where the catalyst is used can be simply described If you can measure the most real situation, please explain and modify.
Comment2) Two 2.1 headings appear on lines 102 and 141. If you can measure the most real situation, please explain and modify.
Comment3) Indent the first line of each paragraph in a uniform format, and center the title of the graph, please carefully find and modify the original text.
Comment4) In line 149, the CO2 format is faulty, and the "X" format in line 435 is not consistent with that in line 436, please carefully find and modify the original text.
Author Response
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Author Response File: Author Response.pdf
Reviewer 3 Report
Comments and Suggestions for AuthorsThe authors review a collection of methods to design catalyst materials based on theoretical grounds, particularly the comparison between predicted and measured XANES spectra. The authors have great expertise in this field of study, and the review is very well written and organised. This article, once published, certainly will be very well cited.
In the text, there are some mistyped words and a contestable choice of notation in eq. 2.
- line 196: pint -> point
-line 290: XANSE -> XANES
- eq 2: Is the funcional part ln(10*pH) or pH*ln(10)? The way that the equation is written do not allow to choose between one of these options. Please, use parentheses in order to write this equation unambiguously.
The authors should read their work carefully once more in order to identify and correct any possible mistype as those above.
My recommendation is that the work should be accepted once these minor issues are taken care of.
Author Response
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Author Response File: Author Response.pdf
