Effects of Defects and Doping on an Al Atom Adsorbed on Graphene: A First-Principles Investigation

Round 1

Reviewer 1 Report

The authors describe the method of first-principles calculation to investigate the adsorption behavior of Al atoms on graphene.

Their calculations indicate that defected and doped graphene  are energetically favored for Al atom adsorption compared with the pristine graphene.

The article is well written. However, I would suggest the authors to make some amendments.

 

The novelty of their work is not clearly emphasized . Figures 3, 4 and 5 need a better resolution. the authors should discuss extensively previous research about graphene-metal composites and graphene doping:

See for example

 (2016). Al-doped graphene as a new nanostructure adsorbent for some halomethane compounds: DFT calculations. Surface Science, 645, 6–12. https://doi.org/https://doi.org/10.1016/j.susc.2015.10.036

 (2019). Variable Angle Spectroscopic Ellipsometry investigation of CVD-grown monolayer graphene. Applied Surface Science, 467–468, 213–220. https://doi.org/https://doi.org/10.1016/j.apsusc.2018.10.161

 (2019). Micro-Raman investigation of Ag/Graphene oxide/Au sandwich structure. Materials Research Express. https://doi.org/10.1088/2053-1591/ab11f8

 

 

Author Response

Please see the attachment.

Author Response File: Author Response.doc

Reviewer 2 Report

This work investigates the effects of Al atom adsorption on pristine, vacancy defected, B- doped and N- doped graphene using first principle investigation.

Some corrections to the paper are needed:

1) Please revise and expand the literature review paragraph on the first-principle calculations. At least reference [25] should be included in the introduction. What is the novelty of this paper?

2) Line 82 "The models of VG and Mn-doped graphene are shown in Fig.1".

In the introduction, the authors did not mention the Mn-doped graphene. Fig. 1 presents VG and B-doped graphene. Please revise.

3) Line 85-86 "The model of B-doped graphene was established by replacing the C atom in pristine graphene with a B atom".

I assume that the N-doped graphene model was established in the same way. It should be included in the methods and in Fig 1.

4) Line 101 and 102 unit is missing.

5) Line 103-104

"The adsorption height is reduced to different degrees, and the adsorption energy is increased to different degrees". This sentence is wordy, please revise.

6) Again, the description in the text on Page 3 line 107 and Fig. 2 caption doesn’t match. Which B- doped or N-doped graphene is presented in the Figure? The authors should describe (b) and (d) figures in the caption i.e. front view, top view etc.

“Fig. 2 shows the physical structures and side views models of VG with adsorbed Al atom and B-doped graphene with adsorbed Al atom.”

7) In subchapter 3.2, some discussion and comparison to the literature would be useful.

8) Grammar and spelling should be thoroughly checked (i.e. abstract “The adsorption effects 16 show that the stable chemical adsorption occurs after defected or doping. “, page 5 line 151 “represent” and many more).

 

The authors may also consider below suggestion to improve the manuscript’s quality.

Figure 3 is of poor quality. If possible, I would suggest replotting. Please see other references, for example, https://doi.org/10.3390/ma12040649, https://doi.org/10.1016/j.spmi.2019.106235.

 

Author Response

Please see the attachment.

Author Response File: Author Response.doc

Round 2

Reviewer 1 Report

The authors have nicely addressed my concerns. Therefore I recommend the publication of this article.